[4-methyl-2-(sulfanylmethyl)phenyl]methanethiol

C9H12S2 — CID 89270065

IUPAC[4-methyl-2-(sulfanylmethyl)phenyl]methanethiol
SMILESCc1ccc(CS)c(CS)c1
InChIInChI=1S/C9H12S2/c1-7-2-3-8(5-10)9(4-7)6-11/h2-4,10-11H,5-6H2,1H3
InChIKeyWQBFCCCAWKZRPU-UHFFFAOYSA-N
MW184.33 g/mol
LogP2.85
Rot. Bonds2

About [4-methyl-2-(sulfanylmethyl)phenyl]methanethiol

[4-methyl-2-(sulfanylmethyl)phenyl]methanethiol (PubChem CID 89270065) has the molecular formula C9H12S2 and a molecular weight of 184.33 g/mol. Its IUPAC name is [4-methyl-2-(sulfanylmethyl)phenyl]methanethiol.

Molecular Properties

Compound Name[4-methyl-2-(sulfanylmethyl)phenyl]methanethiol
PubChem CID89270065
Molecular FormulaC9H12S2
Molecular Weight184.33 g/mol
Exact Mass184.04
IUPAC Name[4-methyl-2-(sulfanylmethyl)phenyl]methanethiol
SMILESCc1ccc(CS)c(CS)c1
InChIInChI=1S/C9H12S2/c1-7-2-3-8(5-10)9(4-7)6-11/h2-4,10-11H,5-6H2,1H3
InChIKeyWQBFCCCAWKZRPU-UHFFFAOYSA-N
XLogP2.85
TPSA0.00 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.33
LogP ≤ 52.85
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 [4-methyl-2-(sulfanylmethyl)phenyl]methanethiol?
The IUPAC name of [4-methyl-2-(sulfanylmethyl)phenyl]methanethiol (CID 89270065) is [4-methyl-2-(sulfanylmethyl)phenyl]methanethiol.
What is the SMILES notation for [4-methyl-2-(sulfanylmethyl)phenyl]methanethiol?
The canonical SMILES for [4-methyl-2-(sulfanylmethyl)phenyl]methanethiol is Cc1ccc(CS)c(CS)c1.
What is the InChIKey of [4-methyl-2-(sulfanylmethyl)phenyl]methanethiol?
The InChIKey is WQBFCCCAWKZRPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12S2/c1-7-2-3-8(5-10)9(4-7)6-11/h2-4,10-11H,5-6H2,1H3.
What are the key properties of [4-methyl-2-(sulfanylmethyl)phenyl]methanethiol?
[4-methyl-2-(sulfanylmethyl)phenyl]methanethiol has a molecular weight of 184.33 g/mol, XLogP of 2.85, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [4-methyl-2-(sulfanylmethyl)phenyl]methanethiol is sourced from PubChem (CID 89270065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).