6-iodo-3-methylsulfanyl-1-benzothiophen-7-amine

C9H8INS2 — CID 131145198

IUPAC6-iodo-3-methylsulfanyl-1-benzothiophen-7-amine
SMILESCSc1csc2c(N)c(I)ccc12
InChIInChI=1S/C9H8INS2/c1-12-7-4-13-9-5(7)2-3-6(10)8(9)11/h2-4H,11H2,1H3
InChIKeyOBNNXKASEHVPQC-UHFFFAOYSA-N
MW321.21 g/mol
LogP3.81
Rot. Bonds1

About 6-iodo-3-methylsulfanyl-1-benzothiophen-7-amine

6-iodo-3-methylsulfanyl-1-benzothiophen-7-amine (PubChem CID 131145198) has the molecular formula C9H8INS2 and a molecular weight of 321.21 g/mol. Its IUPAC name is 6-iodo-3-methylsulfanyl-1-benzothiophen-7-amine.

Molecular Properties

Compound Name6-iodo-3-methylsulfanyl-1-benzothiophen-7-amine
PubChem CID131145198
Molecular FormulaC9H8INS2
Molecular Weight321.21 g/mol
Exact Mass320.91
IUPAC Name6-iodo-3-methylsulfanyl-1-benzothiophen-7-amine
SMILESCSc1csc2c(N)c(I)ccc12
InChIInChI=1S/C9H8INS2/c1-12-7-4-13-9-5(7)2-3-6(10)8(9)11/h2-4H,11H2,1H3
InChIKeyOBNNXKASEHVPQC-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

7-ethyl-6-iodo-3-methylsulfanyl-1-benzothiophene
CID 130854627
6-iodo-3-methylsulfanyl-1-benzothiophene-7-carbaldehyde
CID 131123058
7-ethyl-3-methylsulfanyl-1-benzothiophen-6-amine
CID 130865946
3-(chloromethyl)-6-methylsulfanyl-1-benzothiophen-7-amine
CID 131138200
3-methylsulfanyl-7-sulfanyl-1-benzothiophen-6-ol
CID 130821591
6-fluoro-3-methylsulfanyl-1-benzothiophene-7-carbonitrile
CID 130792312
7-amino-3-methylsulfanyl-1-benzothiophene-5-carbonitrile
CID 130805515
3-chloro-7-iodo-4-methylsulfanyl-1-benzothiophene
CID 131034332
3-amino-6-methylsulfanyl-1-benzothiophene-7-carbaldehyde
CID 130956610
3-methylsulfanyl-1-benzothiophene-7-carboxylic acid
CID 18784106
3-methylsulfanyl-1-benzothiophene-4,7-diol
CID 130969427
6-iodo-4-methylsulfanyl-1-benzothiophene-7-thiol
CID 130821648

Frequently Asked Questions

What is the IUPAC name of 6-iodo-3-methylsulfanyl-1-benzothiophen-7-amine?
The IUPAC name of 6-iodo-3-methylsulfanyl-1-benzothiophen-7-amine (CID 131145198) is 6-iodo-3-methylsulfanyl-1-benzothiophen-7-amine.
What is the SMILES notation for 6-iodo-3-methylsulfanyl-1-benzothiophen-7-amine?
The canonical SMILES for 6-iodo-3-methylsulfanyl-1-benzothiophen-7-amine is CSc1csc2c(N)c(I)ccc12.
What is the InChIKey of 6-iodo-3-methylsulfanyl-1-benzothiophen-7-amine?
The InChIKey is OBNNXKASEHVPQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8INS2/c1-12-7-4-13-9-5(7)2-3-6(10)8(9)11/h2-4H,11H2,1H3.
What are the key properties of 6-iodo-3-methylsulfanyl-1-benzothiophen-7-amine?
6-iodo-3-methylsulfanyl-1-benzothiophen-7-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 6-iodo-3-methylsulfanyl-1-benzothiophen-7-amine is sourced from PubChem (CID 131145198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).