4-aminobenzene-1,2-dithiol

C6H7NS2 — CID 14113442

IUPAC4-aminobenzene-1,2-dithiol
SMILESNc1ccc(S)c(S)c1
InChIInChI=1S/C6H7NS2/c7-4-1-2-5(8)6(9)3-4/h1-3,8-9H,7H2
InChIKeyDBGDUQSJBUJXBS-UHFFFAOYSA-N
MW157.26 g/mol
LogP1.85
Rot. Bonds

About 4-aminobenzene-1,2-dithiol

4-aminobenzene-1,2-dithiol (PubChem CID 14113442) has the molecular formula C6H7NS2 and a molecular weight of 157.26 g/mol. Its IUPAC name is 4-aminobenzene-1,2-dithiol.

Molecular Properties

Compound Name4-aminobenzene-1,2-dithiol
PubChem CID14113442
Molecular FormulaC6H7NS2
Molecular Weight157.26 g/mol
Exact Mass157.00
IUPAC Name4-aminobenzene-1,2-dithiol
SMILESNc1ccc(S)c(S)c1
InChIInChI=1S/C6H7NS2/c7-4-1-2-5(8)6(9)3-4/h1-3,8-9H,7H2
InChIKeyDBGDUQSJBUJXBS-UHFFFAOYSA-N
XLogP1.85
TPSA26.02 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500157.26
LogP ≤ 51.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-Aminothiophenol
CID 8713
Benzenamine, 3-(methylthio)-
CID 15693
4-Aminophenyl disulfide
CID 12875
4-Aminothiophenol
CID 14510
3-(Pentafluoro-lambda6-sulfanyl)aniline
CID 2779188
4-Aminophenylsulphur pentafluoride
CID 2779190
4-Amino-3-fluorobenzene-1-thiol
CID 14517551
3-Aminothiophenol
CID 31577
4-(Pentafluorosulfanyl)benzene-1,2-diamine
CID 10353971
4-Amino-2-fluorobenzene-1-thiol
CID 19867378
1,2,3,4,5-Benzopentathiepin-6-amine;hydrochloride
CID 118727323
p-Aminophenyl methyl disulfide
CID 25001884

Frequently Asked Questions

What is the IUPAC name of 4-aminobenzene-1,2-dithiol?
The IUPAC name of 4-aminobenzene-1,2-dithiol (CID 14113442) is 4-aminobenzene-1,2-dithiol.
What is the SMILES notation for 4-aminobenzene-1,2-dithiol?
The canonical SMILES for 4-aminobenzene-1,2-dithiol is Nc1ccc(S)c(S)c1.
What is the InChIKey of 4-aminobenzene-1,2-dithiol?
The InChIKey is DBGDUQSJBUJXBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H7NS2/c7-4-1-2-5(8)6(9)3-4/h1-3,8-9H,7H2.
What are the key properties of 4-aminobenzene-1,2-dithiol?
4-aminobenzene-1,2-dithiol has a molecular weight of 157.26 g/mol, XLogP of 1.85, 0 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-aminobenzene-1,2-dithiol is sourced from PubChem (CID 14113442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).