[3-(sulfanylmethyl)phenyl]methanethiol

C8H10S2 — CID 586424

IUPAC[3-(sulfanylmethyl)phenyl]methanethiol
SMILESSCc1cccc(CS)c1
InChIInChI=1S/C8H10S2/c9-5-7-2-1-3-8(4-7)6-10/h1-4,9-10H,5-6H2
InChIKeyJSNABGZJVWSNOB-UHFFFAOYSA-N
MW170.30 g/mol
LogP2.55
Rot. Bonds2

About [3-(sulfanylmethyl)phenyl]methanethiol

[3-(sulfanylmethyl)phenyl]methanethiol (PubChem CID 586424) has the molecular formula C8H10S2 and a molecular weight of 170.30 g/mol. Its IUPAC name is [3-(sulfanylmethyl)phenyl]methanethiol.

Molecular Properties

Compound Name[3-(sulfanylmethyl)phenyl]methanethiol
PubChem CID586424
Molecular FormulaC8H10S2
Molecular Weight170.30 g/mol
Exact Mass170.02
IUPAC Name[3-(sulfanylmethyl)phenyl]methanethiol
SMILESSCc1cccc(CS)c1
InChIInChI=1S/C8H10S2/c9-5-7-2-1-3-8(4-7)6-10/h1-4,9-10H,5-6H2
InChIKeyJSNABGZJVWSNOB-UHFFFAOYSA-N
XLogP2.55
TPSA0.00 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.30
LogP ≤ 52.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

[3-(2,3-diethylpentyl)phenyl]methanethiol
CID 166686523
(3-methoxyphenyl)methanethiol
CID 10749403
[3-(dimethylamino)phenyl]methanethiol
CID 83792343
[3-(piperidin-1-ylmethyl)phenyl]methanethiol
CID 57304905
(3-cyclopropylphenyl)methanethiol
CID 79977406
(3-ethoxyphenyl)methanethiol
CID 79885244
3-(sulfanylmethyl)benzamide
CID 118350806
1-[3-(sulfanylmethyl)phenyl]ethanone
CID 56991195
bis(2,6-dipyridin-2-ylpyridine);bis(platinum(2+));[3-(sulfanylmethyl)phenyl]methanethiol
CID 10373822
(3-cyclohexylphenyl)methanethiol
CID 22000684
N-[3-(sulfanylmethyl)phenyl]acetamide
CID 17308
[3-(1,1,1-trifluoropropan-2-yl)phenyl]methanethiol
CID 135041720

Frequently Asked Questions

What is the IUPAC name of [3-(sulfanylmethyl)phenyl]methanethiol?
The IUPAC name of [3-(sulfanylmethyl)phenyl]methanethiol (CID 586424) is [3-(sulfanylmethyl)phenyl]methanethiol.
What is the SMILES notation for [3-(sulfanylmethyl)phenyl]methanethiol?
The canonical SMILES for [3-(sulfanylmethyl)phenyl]methanethiol is SCc1cccc(CS)c1.
What is the InChIKey of [3-(sulfanylmethyl)phenyl]methanethiol?
The InChIKey is JSNABGZJVWSNOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10S2/c9-5-7-2-1-3-8(4-7)6-10/h1-4,9-10H,5-6H2.
What are the key properties of [3-(sulfanylmethyl)phenyl]methanethiol?
[3-(sulfanylmethyl)phenyl]methanethiol has a molecular weight of 170.30 g/mol, XLogP of 2.55, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(sulfanylmethyl)phenyl]methanethiol is sourced from PubChem (CID 586424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).