4-aminobenzenethiol

C12H14N2S2 — CID 159011943

IUPAC4-aminobenzenethiol
SMILESNc1ccc(S)cc1.Nc1ccc(S)cc1
InChIInChI=1S/2C6H7NS/c2*7-5-1-3-6(8)4-2-5/h2*1-4,8H,7H2
InChIKeyJSPGSVIGUXWPKI-UHFFFAOYSA-N
MW250.39 g/mol
LogP3.12
Rot. Bonds

About 4-aminobenzenethiol

4-aminobenzenethiol (PubChem CID 159011943) has the molecular formula C12H14N2S2 and a molecular weight of 250.39 g/mol. Its IUPAC name is 4-aminobenzenethiol.

Molecular Properties

Compound Name4-aminobenzenethiol
PubChem CID159011943
Molecular FormulaC12H14N2S2
Molecular Weight250.39 g/mol
Exact Mass250.06
IUPAC Name4-aminobenzenethiol
SMILESNc1ccc(S)cc1.Nc1ccc(S)cc1
InChIInChI=1S/2C6H7NS/c2*7-5-1-3-6(8)4-2-5/h2*1-4,8H,7H2
InChIKeyJSPGSVIGUXWPKI-UHFFFAOYSA-N
XLogP3.12
TPSA52.04 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.39
LogP ≤ 53.12
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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 159011943) is 4-aminobenzenethiol.
What is the SMILES notation for 4-aminobenzenethiol?
The canonical SMILES for 4-aminobenzenethiol is Nc1ccc(S)cc1.Nc1ccc(S)cc1.
What is the InChIKey of 4-aminobenzenethiol?
The InChIKey is JSPGSVIGUXWPKI-UHFFFAOYSA-N. The full InChI is InChI=1S/2C6H7NS/c2*7-5-1-3-6(8)4-2-5/h2*1-4,8H,7H2.
What are the key properties of 4-aminobenzenethiol?
4-aminobenzenethiol has a molecular weight of 250.39 g/mol, XLogP of 3.12, 0 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-aminobenzenethiol is sourced from PubChem (CID 159011943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).