Chemical Properties of 2-Furfurylthiol (CAS 98-02-2)

InChI

InChI=1S/C5H6OS/c7-4-5-2-1-3-6-5/h1-3,7H,4H2

InChI Key

ZFFTZDQKIXPDAF-UHFFFAOYSA-N

Formula

C5H6OS

SMILES

SCc1ccco1

Molecular Weight¹

114.17

CAS

98-02-2

Other Names

• 2-Furanmethanethiol
• Furfuryl mercaptan
• Furfuryl thiol
• 2-Furylmethanethiol
• 2-Furylmethyl mercaptan
• «alpha»-Furfuryl mercaptan
• USAF B-58
• 2-Furanmethanthiol
• 2-Mercaptomethylfuran
• Furan-2-yl-methanethiol

• log₁₀WS : Log10 of Water solubility in mol/l.
• logP_oct/wat : Octanol/Water partition coefficient.
• McVol : McGowan's characteristic volume (ml/mol).
• I_np : Non-polar retention indices.
• I : Polar retention indices.
• T_boil : Normal Boiling Point Temperature (K).
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Property	Value	Unit	Source
log10WS	-6.16		Crippen Calculated Property
logPoct/wat	1.709		Crippen Calculated Property
McVol	84.070	ml/mol	McGowan Calculated Property
Inp	[878.00; 928.00]
Inp	900.00		NIST
Inp	901.00		NIST
Inp	903.00		NIST
Inp	903.00		NIST
Inp	903.00		NIST
Inp	915.00		NIST
Inp	883.00		NIST
Inp	891.00		NIST
Inp	911.00		NIST
Inp	911.00		NIST
Inp	907.00		NIST
Inp	928.00		NIST
Inp	915.00		NIST
Inp	912.00		NIST
Inp	915.00		NIST
Inp	918.00		NIST
Inp	918.00		NIST
Inp	883.00		NIST
Inp	913.00		NIST
Inp	883.00		NIST
Inp	901.00		NIST
Inp	888.00		NIST
Inp	889.00		NIST
Inp	887.00		NIST
Inp	881.00		NIST
Inp	894.00		NIST
Inp	892.00		NIST
Inp	907.00		NIST
Inp	907.00		NIST
Inp	914.00		NIST
Inp	908.00		NIST
Inp	918.00		NIST
Inp	909.00		NIST
Inp	909.00		NIST
Inp	909.00		NIST
Inp	910.00		NIST
Inp	909.00		NIST
Inp	913.00		NIST
Inp	911.00		NIST
Inp	878.00		NIST
Inp	883.00		NIST
Inp	918.00		NIST
Inp	896.00		NIST
Inp	911.00		NIST
Inp	922.00		NIST
Inp	881.00		NIST
Inp	888.00		NIST
Inp	880.00		NIST
Inp	916.00		NIST
Inp	885.00		NIST
Inp	907.00		NIST
Inp	913.00		NIST
Inp	911.00		NIST
Inp	878.00		NIST
Inp	912.00		NIST
Inp	890.00		NIST
Inp	892.00		NIST
Inp	890.00		NIST
Inp	906.00		NIST
Inp	911.00		NIST
Inp	910.00		NIST
Inp	912.00		NIST
Inp	880.00		NIST
Inp	912.00		NIST
Inp	883.00		NIST
Inp	912.00		NIST
Inp	913.00		NIST
Inp	910.00		NIST
Inp	911.00		NIST
Inp	916.00		NIST
I	[1402.00; 1472.00]
I	Outlier 1402.00		NIST
I	1417.00		NIST
I	1432.00		NIST
I	1437.00		NIST
I	1425.00		NIST
I	1424.00		NIST
I	1427.00		NIST
I	1430.00		NIST
I	1423.00		NIST
I	1430.00		NIST
I	1430.00		NIST
I	1430.00		NIST
I	1417.00		NIST
I	1421.00		NIST
I	1439.00		NIST
I	1435.00		NIST
I	1443.00		NIST
I	1425.00		NIST
I	1431.00		NIST
I	1420.00		NIST
I	1431.00		NIST
I	1431.00		NIST
I	1414.00		NIST
I	1431.00		NIST
I	1431.00		NIST
I	Outlier 1405.00		NIST
I	1420.00		NIST
I	1432.00		NIST
I	Outlier 1472.00		NIST
I	1422.00		NIST
I	1450.00		NIST
I	1448.00		NIST
I	1448.00		NIST
I	1415.00		NIST
I	1435.00		NIST
I	1434.00		NIST
I	1445.00		NIST
I	1411.00		NIST
I	Outlier 1461.00		NIST
I	1436.00		NIST
I	1425.00		NIST
I	1423.00		NIST
I	1431.00		NIST
I	1436.00		NIST
I	1436.00		NIST
I	1444.00		NIST
I	1421.00		NIST
I	1456.00		NIST
I	1432.00		NIST
I	1450.00		NIST
I	1428.00		NIST
I	1428.00		NIST
I	1440.00		NIST
I	1417.00		NIST
I	1427.00		NIST
I	1430.00		NIST
Tboil	428.20	K	NIST

Similar Compounds

Find more compounds similar to 2-Furfurylthiol.

Sources

• Crippen Method
• Crippen Method
• McGowan Method
• NIST Webbook

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Outlier This icon means that the value is more than 2 standard deviations away from the property mean.