(3-sulfanylphenyl)methanol

C7H8OS — CID 12813879

IUPAC(3-sulfanylphenyl)methanol
SMILESOCc1cccc(S)c1
InChIInChI=1S/C7H8OS/c8-5-6-2-1-3-7(9)4-6/h1-4,8-9H,5H2
InChIKeyIIPCTBAMTPCGJK-UHFFFAOYSA-N
MW140.21 g/mol
LogP1.47
Rot. Bonds1

About (3-sulfanylphenyl)methanol

(3-sulfanylphenyl)methanol (PubChem CID 12813879) has the molecular formula C7H8OS and a molecular weight of 140.21 g/mol. Its IUPAC name is (3-sulfanylphenyl)methanol.

Molecular Properties

Compound Name(3-sulfanylphenyl)methanol
PubChem CID12813879
Molecular FormulaC7H8OS
Molecular Weight140.21 g/mol
Exact Mass140.03
IUPAC Name(3-sulfanylphenyl)methanol
SMILESOCc1cccc(S)c1
InChIInChI=1S/C7H8OS/c8-5-6-2-1-3-7(9)4-6/h1-4,8-9H,5H2
InChIKeyIIPCTBAMTPCGJK-UHFFFAOYSA-N
XLogP1.47
TPSA20.23 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500140.21
LogP ≤ 51.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3-sulfanylphenyl)methanol?
The IUPAC name of (3-sulfanylphenyl)methanol (CID 12813879) is (3-sulfanylphenyl)methanol.
What is the SMILES notation for (3-sulfanylphenyl)methanol?
The canonical SMILES for (3-sulfanylphenyl)methanol is OCc1cccc(S)c1.
What is the InChIKey of (3-sulfanylphenyl)methanol?
The InChIKey is IIPCTBAMTPCGJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8OS/c8-5-6-2-1-3-7(9)4-6/h1-4,8-9H,5H2.
What are the key properties of (3-sulfanylphenyl)methanol?
(3-sulfanylphenyl)methanol has a molecular weight of 140.21 g/mol, XLogP of 1.47, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3-sulfanylphenyl)methanol is sourced from PubChem (CID 12813879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).