4-amino-7-iodo-1-benzothiophene-2-thiol

C8H6INS2 — CID 130951779

IUPAC4-amino-7-iodo-1-benzothiophene-2-thiol
SMILESNc1ccc(I)c2sc(S)cc12
InChIInChI=1S/C8H6INS2/c9-5-1-2-6(10)4-3-7(11)12-8(4)5/h1-3,11H,10H2
InChIKeyXNUOAELOEYIICD-UHFFFAOYSA-N
MW307.18 g/mol
LogP3.38
Rot. Bonds

About 4-amino-7-iodo-1-benzothiophene-2-thiol

4-amino-7-iodo-1-benzothiophene-2-thiol (PubChem CID 130951779) has the molecular formula C8H6INS2 and a molecular weight of 307.18 g/mol. Its IUPAC name is 4-amino-7-iodo-1-benzothiophene-2-thiol.

Molecular Properties

Compound Name4-amino-7-iodo-1-benzothiophene-2-thiol
PubChem CID130951779
Molecular FormulaC8H6INS2
Molecular Weight307.18 g/mol
Exact Mass306.90
IUPAC Name4-amino-7-iodo-1-benzothiophene-2-thiol
SMILESNc1ccc(I)c2sc(S)cc12
InChIInChI=1S/C8H6INS2/c9-5-1-2-6(10)4-3-7(11)12-8(4)5/h1-3,11H,10H2
InChIKeyXNUOAELOEYIICD-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

4-amino-7-iodo-1-benzothiophene-2-carbonitrile
CID 131080405
4-amino-2-sulfanyl-1-benzothiophene-7-carboxylic acid
CID 130969907
4-amino-2-sulfanyl-1-benzothiophene-7-carbonitrile
CID 131033923
2-(7-iodo-2-sulfanyl-1-benzothiophen-4-yl)acetonitrile
CID 130987100
5-amino-4-fluoro-1-benzothiophene-2-thiol
CID 130855029
3-amino-7-iodo-1-benzothiophene-4-thiol
CID 130821055
7-iodo-1-benzothiophene-2,3-diamine
CID 131001187
4-amino-6-chloro-1-benzothiophene-2-thiol
CID 130803306
2-(chloromethyl)-7-iodo-1-benzothiophene-3-thiol
CID 130988103
4-(bromomethyl)-7-methyl-1-benzothiophene-2-thiol
CID 131075798
5-chloro-4-iodothiophene-2-thiol
CID 146393116
7-(difluoromethyl)-1-benzothiophene-2,4-diamine
CID 130803243

Frequently Asked Questions

What is the IUPAC name of 4-amino-7-iodo-1-benzothiophene-2-thiol?
The IUPAC name of 4-amino-7-iodo-1-benzothiophene-2-thiol (CID 130951779) is 4-amino-7-iodo-1-benzothiophene-2-thiol.
What is the SMILES notation for 4-amino-7-iodo-1-benzothiophene-2-thiol?
The canonical SMILES for 4-amino-7-iodo-1-benzothiophene-2-thiol is Nc1ccc(I)c2sc(S)cc12.
What is the InChIKey of 4-amino-7-iodo-1-benzothiophene-2-thiol?
The InChIKey is XNUOAELOEYIICD-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6INS2/c9-5-1-2-6(10)4-3-7(11)12-8(4)5/h1-3,11H,10H2.
What are the key properties of 4-amino-7-iodo-1-benzothiophene-2-thiol?
4-amino-7-iodo-1-benzothiophene-2-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 4-amino-7-iodo-1-benzothiophene-2-thiol is sourced from PubChem (CID 130951779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).