2-methylbenzenethiol

C7H8S — CID 8712

IUPAC2-methylbenzenethiol
SMILESCc1ccccc1S
InChIInChI=1S/C7H8S/c1-6-4-2-3-5-7(6)8/h2-5,8H,1H3
InChIKeyLXUNZSDDXMPKLP-UHFFFAOYSA-N
MW124.21 g/mol
LogP2.28
Rot. Bonds

About 2-methylbenzenethiol

2-methylbenzenethiol (PubChem CID 8712) has the molecular formula C7H8S and a molecular weight of 124.21 g/mol. Its IUPAC name is 2-methylbenzenethiol.

Molecular Properties

Compound Name2-methylbenzenethiol
PubChem CID8712
Molecular FormulaC7H8S
Molecular Weight124.21 g/mol
Exact Mass124.03
IUPAC Name2-methylbenzenethiol
SMILESCc1ccccc1S
InChIInChI=1S/C7H8S/c1-6-4-2-3-5-7(6)8/h2-5,8H,1H3
InChIKeyLXUNZSDDXMPKLP-UHFFFAOYSA-N
XLogP2.28
TPSA0.00 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500124.21
LogP ≤ 52.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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 2-methylbenzenethiol?
The IUPAC name of 2-methylbenzenethiol (CID 8712) is 2-methylbenzenethiol.
What is the SMILES notation for 2-methylbenzenethiol?
The canonical SMILES for 2-methylbenzenethiol is Cc1ccccc1S.
What is the InChIKey of 2-methylbenzenethiol?
The InChIKey is LXUNZSDDXMPKLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8S/c1-6-4-2-3-5-7(6)8/h2-5,8H,1H3.
What are the key properties of 2-methylbenzenethiol?
2-methylbenzenethiol has a molecular weight of 124.21 g/mol, XLogP of 2.28, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylbenzenethiol is sourced from PubChem (CID 8712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).