2-aminobenzenethiolate

C6H6NS- — CID 3451417

IUPAC2-aminobenzenethiolate
SMILESNc1ccccc1[S-]
InChIInChI=1S/C6H7NS/c7-5-3-1-2-4-6(5)8/h1-4,8H,7H2/p-1
InChIKeyVRVRGVPWCUEOGV-UHFFFAOYSA-M
MW124.19 g/mol
LogP1.17
Rot. Bonds

About 2-aminobenzenethiolate

2-aminobenzenethiolate (PubChem CID 3451417) has the molecular formula C6H6NS- and a molecular weight of 124.19 g/mol. Its IUPAC name is 2-aminobenzenethiolate.

Molecular Properties

Compound Name2-aminobenzenethiolate
PubChem CID3451417
Molecular FormulaC6H6NS-
Molecular Weight124.19 g/mol
Exact Mass124.02
IUPAC Name2-aminobenzenethiolate
SMILESNc1ccccc1[S-]
InChIInChI=1S/C6H7NS/c7-5-3-1-2-4-6(5)8/h1-4,8H,7H2/p-1
InChIKeyVRVRGVPWCUEOGV-UHFFFAOYSA-M
XLogP1.17
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500124.19
LogP ≤ 51.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'thiol_1', 'substructure': 'N/A'}

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 2-aminobenzenethiolate?
The IUPAC name of 2-aminobenzenethiolate (CID 3451417) is 2-aminobenzenethiolate.
What is the SMILES notation for 2-aminobenzenethiolate?
The canonical SMILES for 2-aminobenzenethiolate is Nc1ccccc1[S-].
What is the InChIKey of 2-aminobenzenethiolate?
The InChIKey is VRVRGVPWCUEOGV-UHFFFAOYSA-M. The full InChI is InChI=1S/C6H7NS/c7-5-3-1-2-4-6(5)8/h1-4,8H,7H2/p-1.
What are the key properties of 2-aminobenzenethiolate?
2-aminobenzenethiolate has a molecular weight of 124.19 g/mol, XLogP of 1.17, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-aminobenzenethiolate is sourced from PubChem (CID 3451417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).