2-(3-methylphenyl)sulfanylethanol

C9H12OS — CID 2760020

IUPAC2-(3-methylphenyl)sulfanylethanol
SMILESCc1cccc(SCCO)c1
InChIInChI=1S/C9H12OS/c1-8-3-2-4-9(7-8)11-6-5-10/h2-4,7,10H,5-6H2,1H3
InChIKeyXSSMQZPIQCALIN-UHFFFAOYSA-N
MW168.26 g/mol
LogP2.08
Rot. Bonds3

About 2-(3-methylphenyl)sulfanylethanol

2-(3-methylphenyl)sulfanylethanol (PubChem CID 2760020) has the molecular formula C9H12OS and a molecular weight of 168.26 g/mol. Its IUPAC name is 2-(3-methylphenyl)sulfanylethanol.

Molecular Properties

Compound Name2-(3-methylphenyl)sulfanylethanol
PubChem CID2760020
Molecular FormulaC9H12OS
Molecular Weight168.26 g/mol
Exact Mass168.06
IUPAC Name2-(3-methylphenyl)sulfanylethanol
SMILESCc1cccc(SCCO)c1
InChIInChI=1S/C9H12OS/c1-8-3-2-4-9(7-8)11-6-5-10/h2-4,7,10H,5-6H2,1H3
InChIKeyXSSMQZPIQCALIN-UHFFFAOYSA-N
XLogP2.08
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.26
LogP ≤ 52.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-(3-methylphenyl)sulfanylethanol?
The IUPAC name of 2-(3-methylphenyl)sulfanylethanol (CID 2760020) is 2-(3-methylphenyl)sulfanylethanol.
What is the SMILES notation for 2-(3-methylphenyl)sulfanylethanol?
The canonical SMILES for 2-(3-methylphenyl)sulfanylethanol is Cc1cccc(SCCO)c1.
What is the InChIKey of 2-(3-methylphenyl)sulfanylethanol?
The InChIKey is XSSMQZPIQCALIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12OS/c1-8-3-2-4-9(7-8)11-6-5-10/h2-4,7,10H,5-6H2,1H3.
What are the key properties of 2-(3-methylphenyl)sulfanylethanol?
2-(3-methylphenyl)sulfanylethanol has a molecular weight of 168.26 g/mol, XLogP of 2.08, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methylphenyl)sulfanylethanol is sourced from PubChem (CID 2760020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).