2-methoxybenzenethiol

C7H8OS — CID 23642

IUPAC2-methoxybenzenethiol
SMILESCOc1ccccc1S
InChIInChI=1S/C7H8OS/c1-8-6-4-2-3-5-7(6)9/h2-5,9H,1H3
InChIKeyDSCJETUEDFKYGN-UHFFFAOYSA-N
MW140.21 g/mol
LogP1.98
Rot. Bonds1

About 2-methoxybenzenethiol

2-methoxybenzenethiol (PubChem CID 23642) has the molecular formula C7H8OS and a molecular weight of 140.21 g/mol. Its IUPAC name is 2-methoxybenzenethiol.

Molecular Properties

Compound Name2-methoxybenzenethiol
PubChem CID23642
Molecular FormulaC7H8OS
Molecular Weight140.21 g/mol
Exact Mass140.03
IUPAC Name2-methoxybenzenethiol
SMILESCOc1ccccc1S
InChIInChI=1S/C7H8OS/c1-8-6-4-2-3-5-7(6)9/h2-5,9H,1H3
InChIKeyDSCJETUEDFKYGN-UHFFFAOYSA-N
XLogP1.98
TPSA9.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500140.21
LogP ≤ 51.98
H-Bond Donors ≤ 51
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 2-methoxybenzenethiol?
The IUPAC name of 2-methoxybenzenethiol (CID 23642) is 2-methoxybenzenethiol.
What is the SMILES notation for 2-methoxybenzenethiol?
The canonical SMILES for 2-methoxybenzenethiol is COc1ccccc1S.
What is the InChIKey of 2-methoxybenzenethiol?
The InChIKey is DSCJETUEDFKYGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8OS/c1-8-6-4-2-3-5-7(6)9/h2-5,9H,1H3.
What are the key properties of 2-methoxybenzenethiol?
2-methoxybenzenethiol has a molecular weight of 140.21 g/mol, XLogP of 1.98, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxybenzenethiol is sourced from PubChem (CID 23642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).