4-methoxybenzenethiol

C7H8OS — CID 12765

IUPAC4-methoxybenzenethiol
SMILESCOc1ccc(S)cc1
InChIInChI=1S/C7H8OS/c1-8-6-2-4-7(9)5-3-6/h2-5,9H,1H3
InChIKeyNIFAOMSJMGEFTQ-UHFFFAOYSA-N
MW140.21 g/mol
LogP1.98
Rot. Bonds1

About 4-methoxybenzenethiol

4-methoxybenzenethiol (PubChem CID 12765) has the molecular formula C7H8OS and a molecular weight of 140.21 g/mol. Its IUPAC name is 4-methoxybenzenethiol.

Molecular Properties

Compound Name4-methoxybenzenethiol
PubChem CID12765
Molecular FormulaC7H8OS
Molecular Weight140.21 g/mol
Exact Mass140.03
IUPAC Name4-methoxybenzenethiol
SMILESCOc1ccc(S)cc1
InChIInChI=1S/C7H8OS/c1-8-6-2-4-7(9)5-3-6/h2-5,9H,1H3
InChIKeyNIFAOMSJMGEFTQ-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 4-methoxybenzenethiol?
The IUPAC name of 4-methoxybenzenethiol (CID 12765) is 4-methoxybenzenethiol.
What is the SMILES notation for 4-methoxybenzenethiol?
The canonical SMILES for 4-methoxybenzenethiol is COc1ccc(S)cc1.
What is the InChIKey of 4-methoxybenzenethiol?
The InChIKey is NIFAOMSJMGEFTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8OS/c1-8-6-2-4-7(9)5-3-6/h2-5,9H,1H3.
What are the key properties of 4-methoxybenzenethiol?
4-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 4-methoxybenzenethiol is sourced from PubChem (CID 12765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).