2-iodo-7-methylsulfanyl-1-benzothiophen-5-amine

C9H8INS2 — CID 130816712

IUPAC2-iodo-7-methylsulfanyl-1-benzothiophen-5-amine
SMILESCSc1cc(N)cc2cc(I)sc12
InChIInChI=1S/C9H8INS2/c1-12-7-4-6(11)2-5-3-8(10)13-9(5)7/h2-4H,11H2,1H3
InChIKeyAOEQIKDQDGPGJW-UHFFFAOYSA-N
MW321.21 g/mol
LogP3.81
Rot. Bonds1

About 2-iodo-7-methylsulfanyl-1-benzothiophen-5-amine

2-iodo-7-methylsulfanyl-1-benzothiophen-5-amine (PubChem CID 130816712) has the molecular formula C9H8INS2 and a molecular weight of 321.21 g/mol. Its IUPAC name is 2-iodo-7-methylsulfanyl-1-benzothiophen-5-amine.

Molecular Properties

Compound Name2-iodo-7-methylsulfanyl-1-benzothiophen-5-amine
PubChem CID130816712
Molecular FormulaC9H8INS2
Molecular Weight321.21 g/mol
Exact Mass320.91
IUPAC Name2-iodo-7-methylsulfanyl-1-benzothiophen-5-amine
SMILESCSc1cc(N)cc2cc(I)sc12
InChIInChI=1S/C9H8INS2/c1-12-7-4-6(11)2-5-3-8(10)13-9(5)7/h2-4H,11H2,1H3
InChIKeyAOEQIKDQDGPGJW-UHFFFAOYSA-N
XLogP3.81
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.21
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-iodo-7-methylsulfanyl-1-benzothiophene-5-carbaldehyde
CID 130913565
2,5-diiodo-3-methylsulfanylthiophene
CID 102403803
2,4-diiodo-7-methylsulfanyl-1-benzothiophene
CID 130941735
2-methyl-4-methylsulfanyl-1-benzothiophen-6-amine
CID 130816730
(6-amino-4-methylsulfanyl-1-benzothiophen-2-yl)methanol
CID 130870472
(5-amino-7-methylsulfanyl-1-benzothiophen-3-yl)methanol
CID 130951650
2-iodo-4-methylsulfanyl-1-benzothiophene-7-carbonitrile
CID 131029506
2-iodo-6-methyl-4-methylsulfanyl-1-benzothiophene
CID 131002405
3,5-diiodo-4-methylsulfanylaniline
CID 171384885
2-fluoro-7-iodo-5-methylsulfanyl-1-benzothiophene
CID 130913448
5-(bromomethyl)-2-chloro-7-methylsulfanyl-1-benzothiophene
CID 131138077
5-(hydroxymethyl)-7-methylsulfanyl-1-benzothiophen-2-ol
CID 130898867

Frequently Asked Questions

What is the IUPAC name of 2-iodo-7-methylsulfanyl-1-benzothiophen-5-amine?
The IUPAC name of 2-iodo-7-methylsulfanyl-1-benzothiophen-5-amine (CID 130816712) is 2-iodo-7-methylsulfanyl-1-benzothiophen-5-amine.
What is the SMILES notation for 2-iodo-7-methylsulfanyl-1-benzothiophen-5-amine?
The canonical SMILES for 2-iodo-7-methylsulfanyl-1-benzothiophen-5-amine is CSc1cc(N)cc2cc(I)sc12.
What is the InChIKey of 2-iodo-7-methylsulfanyl-1-benzothiophen-5-amine?
The InChIKey is AOEQIKDQDGPGJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8INS2/c1-12-7-4-6(11)2-5-3-8(10)13-9(5)7/h2-4H,11H2,1H3.
What are the key properties of 2-iodo-7-methylsulfanyl-1-benzothiophen-5-amine?
2-iodo-7-methylsulfanyl-1-benzothiophen-5-amine has a molecular weight of 321.21 g/mol, XLogP of 3.81, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-iodo-7-methylsulfanyl-1-benzothiophen-5-amine is sourced from PubChem (CID 130816712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).