3-amino-1-benzothiophene-2-thiol

C8H7NS2 — CID 164671966

IUPAC3-amino-1-benzothiophene-2-thiol
SMILESNc1c(S)sc2ccccc12
InChIInChI=1S/C8H7NS2/c9-7-5-3-1-2-4-6(5)11-8(7)10/h1-4,10H,9H2
InChIKeyBONZTUSXVZHARR-UHFFFAOYSA-N
MW181.29 g/mol
LogP2.77
Rot. Bonds

About 3-amino-1-benzothiophene-2-thiol

3-amino-1-benzothiophene-2-thiol (PubChem CID 164671966) has the molecular formula C8H7NS2 and a molecular weight of 181.29 g/mol. Its IUPAC name is 3-amino-1-benzothiophene-2-thiol.

Molecular Properties

Compound Name3-amino-1-benzothiophene-2-thiol
PubChem CID164671966
Molecular FormulaC8H7NS2
Molecular Weight181.29 g/mol
Exact Mass181.00
IUPAC Name3-amino-1-benzothiophene-2-thiol
SMILESNc1c(S)sc2ccccc12
InChIInChI=1S/C8H7NS2/c9-7-5-3-1-2-4-6(5)11-8(7)10/h1-4,10H,9H2
InChIKeyBONZTUSXVZHARR-UHFFFAOYSA-N
XLogP2.77
TPSA26.02 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.29
LogP ≤ 52.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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 3-amino-1-benzothiophene-2-thiol?
The IUPAC name of 3-amino-1-benzothiophene-2-thiol (CID 164671966) is 3-amino-1-benzothiophene-2-thiol.
What is the SMILES notation for 3-amino-1-benzothiophene-2-thiol?
The canonical SMILES for 3-amino-1-benzothiophene-2-thiol is Nc1c(S)sc2ccccc12.
What is the InChIKey of 3-amino-1-benzothiophene-2-thiol?
The InChIKey is BONZTUSXVZHARR-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7NS2/c9-7-5-3-1-2-4-6(5)11-8(7)10/h1-4,10H,9H2.
What are the key properties of 3-amino-1-benzothiophene-2-thiol?
3-amino-1-benzothiophene-2-thiol has a molecular weight of 181.29 g/mol, XLogP of 2.77, 0 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-1-benzothiophene-2-thiol is sourced from PubChem (CID 164671966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).