4-aminobenzenethiol

C6H7NS — CID 14510

IUPAC4-aminobenzenethiol
SMILESNc1ccc(S)cc1
InChIInChI=1S/C6H7NS/c7-5-1-3-6(8)4-2-5/h1-4,8H,7H2
InChIKeyWCDSVWRUXWCYFN-UHFFFAOYSA-N
MW125.20 g/mol
LogP1.56
Rot. Bonds

About 4-aminobenzenethiol

4-aminobenzenethiol (PubChem CID 14510) has the molecular formula C6H7NS and a molecular weight of 125.20 g/mol. Its IUPAC name is 4-aminobenzenethiol.

Molecular Properties

Compound Name4-aminobenzenethiol
PubChem CID14510
Molecular FormulaC6H7NS
Molecular Weight125.20 g/mol
Exact Mass125.03
IUPAC Name4-aminobenzenethiol
SMILESNc1ccc(S)cc1
InChIInChI=1S/C6H7NS/c7-5-1-3-6(8)4-2-5/h1-4,8H,7H2
InChIKeyWCDSVWRUXWCYFN-UHFFFAOYSA-N
XLogP1.56
TPSA26.02 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500125.20
LogP ≤ 51.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-aminobenzenethiol?
The IUPAC name of 4-aminobenzenethiol (CID 14510) is 4-aminobenzenethiol.
What is the SMILES notation for 4-aminobenzenethiol?
The canonical SMILES for 4-aminobenzenethiol is Nc1ccc(S)cc1.
What is the InChIKey of 4-aminobenzenethiol?
The InChIKey is WCDSVWRUXWCYFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H7NS/c7-5-1-3-6(8)4-2-5/h1-4,8H,7H2.
What are the key properties of 4-aminobenzenethiol?
4-aminobenzenethiol has a molecular weight of 125.20 g/mol, XLogP of 1.56, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-aminobenzenethiol is sourced from PubChem (CID 14510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).