6-iodo-3-methylsulfanyl-1-benzothiophen-2-amine

C9H8INS2 — CID 130988040

IUPAC6-iodo-3-methylsulfanyl-1-benzothiophen-2-amine
SMILESCSc1c(N)sc2cc(I)ccc12
InChIInChI=1S/C9H8INS2/c1-12-8-6-3-2-5(10)4-7(6)13-9(8)11/h2-4H,11H2,1H3
InChIKeyMLTXMIRCXZJSKB-UHFFFAOYSA-N
MW321.21 g/mol
LogP3.81
Rot. Bonds1

About 6-iodo-3-methylsulfanyl-1-benzothiophen-2-amine

6-iodo-3-methylsulfanyl-1-benzothiophen-2-amine (PubChem CID 130988040) has the molecular formula C9H8INS2 and a molecular weight of 321.21 g/mol. Its IUPAC name is 6-iodo-3-methylsulfanyl-1-benzothiophen-2-amine.

Molecular Properties

Compound Name6-iodo-3-methylsulfanyl-1-benzothiophen-2-amine
PubChem CID130988040
Molecular FormulaC9H8INS2
Molecular Weight321.21 g/mol
Exact Mass320.91
IUPAC Name6-iodo-3-methylsulfanyl-1-benzothiophen-2-amine
SMILESCSc1c(N)sc2cc(I)ccc12
InChIInChI=1S/C9H8INS2/c1-12-8-6-3-2-5(10)4-7(6)13-9(8)11/h2-4H,11H2,1H3
InChIKeyMLTXMIRCXZJSKB-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': 'iodine', 'substructure': 'N/A'}

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Related Compounds

2-bromo-3-methylsulfanyl-1-benzothiophen-6-amine
CID 131080327
6-methylsulfanyl-1-benzothiophene-2,3-diamine
CID 131031250
3-iododibenzothiophene
CID 86150547
3-fluoro-6-iodo-1-benzothiophen-2-ol
CID 131000547
3-methylsulfanyl-1-benzothiophene-2,4-diamine
CID 131145947
2,6-dichloro-3-methylsulfanyl-1-benzothiophene
CID 131223527
6-fluoro-2-methyl-3-methylsulfanyl-1-benzothiophene
CID 130854586
3-chloro-6-iodo-1-benzothiophen-2-ol
CID 131119412
3-bromo-2-chloro-6-iodo-1-benzothiophene
CID 130941860
2-(chloromethyl)-6-iodo-3-methoxy-1-benzothiophene
CID 131076549
6-hydroxy-3-methylsulfanyl-1-benzothiophene-2-carbaldehyde
CID 131122804
(2-ethyl-6-iodo-1-benzothiophen-3-yl)methanol
CID 130942154

Frequently Asked Questions

What is the IUPAC name of 6-iodo-3-methylsulfanyl-1-benzothiophen-2-amine?
The IUPAC name of 6-iodo-3-methylsulfanyl-1-benzothiophen-2-amine (CID 130988040) is 6-iodo-3-methylsulfanyl-1-benzothiophen-2-amine.
What is the SMILES notation for 6-iodo-3-methylsulfanyl-1-benzothiophen-2-amine?
The canonical SMILES for 6-iodo-3-methylsulfanyl-1-benzothiophen-2-amine is CSc1c(N)sc2cc(I)ccc12.
What is the InChIKey of 6-iodo-3-methylsulfanyl-1-benzothiophen-2-amine?
The InChIKey is MLTXMIRCXZJSKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8INS2/c1-12-8-6-3-2-5(10)4-7(6)13-9(8)11/h2-4H,11H2,1H3.
What are the key properties of 6-iodo-3-methylsulfanyl-1-benzothiophen-2-amine?
6-iodo-3-methylsulfanyl-1-benzothiophen-2-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-2-amine is sourced from PubChem (CID 130988040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).