5-amino-4-iodo-1-benzothiophene-3-thiol

C8H6INS2 — CID 130821177

IUPAC5-amino-4-iodo-1-benzothiophene-3-thiol
SMILESNc1ccc2scc(S)c2c1I
InChIInChI=1S/C8H6INS2/c9-8-4(10)1-2-6-7(8)5(11)3-12-6/h1-3,11H,10H2
InChIKeyAOVCTMBBUDPJBK-UHFFFAOYSA-N
MW307.18 g/mol
LogP3.38
Rot. Bonds

About 5-amino-4-iodo-1-benzothiophene-3-thiol

5-amino-4-iodo-1-benzothiophene-3-thiol (PubChem CID 130821177) has the molecular formula C8H6INS2 and a molecular weight of 307.18 g/mol. Its IUPAC name is 5-amino-4-iodo-1-benzothiophene-3-thiol.

Molecular Properties

Compound Name5-amino-4-iodo-1-benzothiophene-3-thiol
PubChem CID130821177
Molecular FormulaC8H6INS2
Molecular Weight307.18 g/mol
Exact Mass306.90
IUPAC Name5-amino-4-iodo-1-benzothiophene-3-thiol
SMILESNc1ccc2scc(S)c2c1I
InChIInChI=1S/C8H6INS2/c9-8-4(10)1-2-6-7(8)5(11)3-12-6/h1-3,11H,10H2
InChIKeyAOVCTMBBUDPJBK-UHFFFAOYSA-N
XLogP3.38
TPSA26.02 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.18
LogP ≤ 53.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-amino-6-fluoro-1-benzothiophene-4-thiol
CID 130816478
(7-amino-3-sulfanyl-1-benzothiophen-4-yl)methanol
CID 130955601
4-bromo-5-fluoro-1-benzothiophene-3-thiol
CID 130914607
3-amino-7-iodo-1-benzothiophene-4-thiol
CID 130821055
4-(hydroxymethyl)-3-sulfanyl-1-benzothiophen-5-ol
CID 130827061
4-amino-5-sulfanyl-1-benzothiophene-3-carbaldehyde
CID 130985281
4-amino-3-methylsulfanyl-1-benzothiophene-5-thiol
CID 130788876
4-bromo-3-methyl-1-benzothiophen-5-amine
CID 130909893
3-fluoro-4-methyl-1-benzothiophen-5-amine
CID 131075761
3-ethyl-4-fluoro-1-benzothiophen-5-amine
CID 130956296
4-(bromomethyl)-5-methoxy-1-benzothiophene-3-thiol
CID 130839251
5-amino-3-methyl-1-benzothiophene-4-carbonitrile
CID 130961168

Frequently Asked Questions

What is the IUPAC name of 5-amino-4-iodo-1-benzothiophene-3-thiol?
The IUPAC name of 5-amino-4-iodo-1-benzothiophene-3-thiol (CID 130821177) is 5-amino-4-iodo-1-benzothiophene-3-thiol.
What is the SMILES notation for 5-amino-4-iodo-1-benzothiophene-3-thiol?
The canonical SMILES for 5-amino-4-iodo-1-benzothiophene-3-thiol is Nc1ccc2scc(S)c2c1I.
What is the InChIKey of 5-amino-4-iodo-1-benzothiophene-3-thiol?
The InChIKey is AOVCTMBBUDPJBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6INS2/c9-8-4(10)1-2-6-7(8)5(11)3-12-6/h1-3,11H,10H2.
What are the key properties of 5-amino-4-iodo-1-benzothiophene-3-thiol?
5-amino-4-iodo-1-benzothiophene-3-thiol has a molecular weight of 307.18 g/mol, XLogP of 3.38, 0 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-4-iodo-1-benzothiophene-3-thiol is sourced from PubChem (CID 130821177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).