4-amino-2-sulfanyl-1-benzothiophen-3-ol

C8H7NOS2 — CID 130955599

IUPAC4-amino-2-sulfanyl-1-benzothiophen-3-ol
SMILESNc1cccc2sc(S)c(O)c12
InChIInChI=1S/C8H7NOS2/c9-4-2-1-3-5-6(4)7(10)8(11)12-5/h1-3,10-11H,9H2
InChIKeyJPERLAPCXGNQFX-UHFFFAOYSA-N
MW197.28 g/mol
LogP2.48
Rot. Bonds

About 4-amino-2-sulfanyl-1-benzothiophen-3-ol

4-amino-2-sulfanyl-1-benzothiophen-3-ol (PubChem CID 130955599) has the molecular formula C8H7NOS2 and a molecular weight of 197.28 g/mol. Its IUPAC name is 4-amino-2-sulfanyl-1-benzothiophen-3-ol.

Molecular Properties

Compound Name4-amino-2-sulfanyl-1-benzothiophen-3-ol
PubChem CID130955599
Molecular FormulaC8H7NOS2
Molecular Weight197.28 g/mol
Exact Mass197.00
IUPAC Name4-amino-2-sulfanyl-1-benzothiophen-3-ol
SMILESNc1cccc2sc(S)c(O)c12
InChIInChI=1S/C8H7NOS2/c9-4-2-1-3-5-6(4)7(10)8(11)12-5/h1-3,10-11H,9H2
InChIKeyJPERLAPCXGNQFX-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': 'thiophene_hydroxy(28)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

(4-amino-2-sulfanyl-1-benzothiophen-3-yl)methanol
CID 130820936
4-amino-2-sulfanyl-1-benzothiophene-3-carbonitrile
CID 131191571
3-chloro-2-sulfanyl-1-benzothiophen-4-ol
CID 130885344
2-iodo-3-methyl-1-benzothiophen-4-amine
CID 130788970
3-methylsulfanyl-1-benzothiophene-2,4-diamine
CID 131145947
9-aminodibenzothiophene-1-carbonitrile
CID 146518080
(4-amino-2-methylsulfanyl-1-benzothiophen-3-yl)methanol
CID 130816502
[1]benzothiolo[2,3-c]pyridin-5-amine
CID 134527506
6-phenyldibenzothiophen-1-amine
CID 154950359
8-aminonaphthalene-1-thiol
CID 12574382
2-amino-6-(1,3-benzothiazol-2-yl)phenol
CID 135623123
3-bromo-1-benzothiophene-2-thiol
CID 130235749

Frequently Asked Questions

What is the IUPAC name of 4-amino-2-sulfanyl-1-benzothiophen-3-ol?
The IUPAC name of 4-amino-2-sulfanyl-1-benzothiophen-3-ol (CID 130955599) is 4-amino-2-sulfanyl-1-benzothiophen-3-ol.
What is the SMILES notation for 4-amino-2-sulfanyl-1-benzothiophen-3-ol?
The canonical SMILES for 4-amino-2-sulfanyl-1-benzothiophen-3-ol is Nc1cccc2sc(S)c(O)c12.
What is the InChIKey of 4-amino-2-sulfanyl-1-benzothiophen-3-ol?
The InChIKey is JPERLAPCXGNQFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7NOS2/c9-4-2-1-3-5-6(4)7(10)8(11)12-5/h1-3,10-11H,9H2.
What are the key properties of 4-amino-2-sulfanyl-1-benzothiophen-3-ol?
4-amino-2-sulfanyl-1-benzothiophen-3-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 4-amino-2-sulfanyl-1-benzothiophen-3-ol is sourced from PubChem (CID 130955599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).