5-amino-7-sulfanyl-1-benzothiophen-6-ol

C8H7NOS2 — CID 131122569

IUPAC5-amino-7-sulfanyl-1-benzothiophen-6-ol
SMILESNc1cc2ccsc2c(S)c1O
InChIInChI=1S/C8H7NOS2/c9-5-3-4-1-2-12-8(4)7(11)6(5)10/h1-3,10-11H,9H2
InChIKeyISVBVKVWVPGAJN-UHFFFAOYSA-N
MW197.28 g/mol
LogP2.48
Rot. Bonds

About 5-amino-7-sulfanyl-1-benzothiophen-6-ol

5-amino-7-sulfanyl-1-benzothiophen-6-ol (PubChem CID 131122569) has the molecular formula C8H7NOS2 and a molecular weight of 197.28 g/mol. Its IUPAC name is 5-amino-7-sulfanyl-1-benzothiophen-6-ol.

Molecular Properties

Compound Name5-amino-7-sulfanyl-1-benzothiophen-6-ol
PubChem CID131122569
Molecular FormulaC8H7NOS2
Molecular Weight197.28 g/mol
Exact Mass197.00
IUPAC Name5-amino-7-sulfanyl-1-benzothiophen-6-ol
SMILESNc1cc2ccsc2c(S)c1O
InChIInChI=1S/C8H7NOS2/c9-5-3-4-1-2-12-8(4)7(11)6(5)10/h1-3,10-11H,9H2
InChIKeyISVBVKVWVPGAJN-UHFFFAOYSA-N
XLogP2.48
TPSA46.25 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.28
LogP ≤ 52.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-amino-7-sulfanyl-1-benzothiophen-6-ol?
The IUPAC name of 5-amino-7-sulfanyl-1-benzothiophen-6-ol (CID 131122569) is 5-amino-7-sulfanyl-1-benzothiophen-6-ol.
What is the SMILES notation for 5-amino-7-sulfanyl-1-benzothiophen-6-ol?
The canonical SMILES for 5-amino-7-sulfanyl-1-benzothiophen-6-ol is Nc1cc2ccsc2c(S)c1O.
What is the InChIKey of 5-amino-7-sulfanyl-1-benzothiophen-6-ol?
The InChIKey is ISVBVKVWVPGAJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7NOS2/c9-5-3-4-1-2-12-8(4)7(11)6(5)10/h1-3,10-11H,9H2.
What are the key properties of 5-amino-7-sulfanyl-1-benzothiophen-6-ol?
5-amino-7-sulfanyl-1-benzothiophen-6-ol has a molecular weight of 197.28 g/mol, XLogP of 2.48, 0 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-7-sulfanyl-1-benzothiophen-6-ol is sourced from PubChem (CID 131122569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).