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

C8H6INS2 — CID 130821055

IUPAC3-amino-7-iodo-1-benzothiophene-4-thiol
SMILESNc1csc2c(I)ccc(S)c12
InChIInChI=1S/C8H6INS2/c9-4-1-2-6(11)7-5(10)3-12-8(4)7/h1-3,11H,10H2
InChIKeyMDXNAZFTXWRZLT-UHFFFAOYSA-N
MW307.18 g/mol
LogP3.38
Rot. Bonds

About 3-amino-7-iodo-1-benzothiophene-4-thiol

3-amino-7-iodo-1-benzothiophene-4-thiol (PubChem CID 130821055) has the molecular formula C8H6INS2 and a molecular weight of 307.18 g/mol. Its IUPAC name is 3-amino-7-iodo-1-benzothiophene-4-thiol.

Molecular Properties

Compound Name3-amino-7-iodo-1-benzothiophene-4-thiol
PubChem CID130821055
Molecular FormulaC8H6INS2
Molecular Weight307.18 g/mol
Exact Mass306.90
IUPAC Name3-amino-7-iodo-1-benzothiophene-4-thiol
SMILESNc1csc2c(I)ccc(S)c12
InChIInChI=1S/C8H6INS2/c9-4-1-2-6(11)7-5(10)3-12-8(4)7/h1-3,11H,10H2
InChIKeyMDXNAZFTXWRZLT-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': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

3-amino-4-sulfanyl-1-benzothiophene-7-carboxylic acid
CID 130821191
3-amino-7-(bromomethyl)-1-benzothiophene-4-thiol
CID 130941754
7-iodo-3-methoxy-1-benzothiophen-4-amine
CID 130788770
3-(difluoromethyl)-4-iodo-1-benzothiophene-7-thiol
CID 130870675
5-amino-4-iodo-1-benzothiophene-3-thiol
CID 130821177
4-amino-7-iodo-1-benzothiophene-2-thiol
CID 130951779
3-bromo-7-iodothieno[3,2-c]pyridin-4-amine
CID 18450791
3-amino-6-fluoro-1-benzothiophene-4-thiol
CID 130816478
3-amino-1-benzothiophene-4,7-dicarbonitrile
CID 130817005
(7-amino-3-sulfanyl-1-benzothiophen-4-yl)methanol
CID 130955601
3-chloro-7-iodo-4-methylsulfanyl-1-benzothiophene
CID 131034332
5-amino-7,8-dithiabicyclo[4.2.0]octa-1,3,5-triene-2-thiol
CID 140529160

Frequently Asked Questions

What is the IUPAC name of 3-amino-7-iodo-1-benzothiophene-4-thiol?
The IUPAC name of 3-amino-7-iodo-1-benzothiophene-4-thiol (CID 130821055) is 3-amino-7-iodo-1-benzothiophene-4-thiol.
What is the SMILES notation for 3-amino-7-iodo-1-benzothiophene-4-thiol?
The canonical SMILES for 3-amino-7-iodo-1-benzothiophene-4-thiol is Nc1csc2c(I)ccc(S)c12.
What is the InChIKey of 3-amino-7-iodo-1-benzothiophene-4-thiol?
The InChIKey is MDXNAZFTXWRZLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6INS2/c9-4-1-2-6(11)7-5(10)3-12-8(4)7/h1-3,11H,10H2.
What are the key properties of 3-amino-7-iodo-1-benzothiophene-4-thiol?
3-amino-7-iodo-1-benzothiophene-4-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 3-amino-7-iodo-1-benzothiophene-4-thiol is sourced from PubChem (CID 130821055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).