2-(chloromethyl)-7-iodo-6-methylsulfanyl-1-benzothiophene

C10H8ClIS2 — CID 130870721

IUPAC2-(chloromethyl)-7-iodo-6-methylsulfanyl-1-benzothiophene
SMILESCSc1ccc2cc(CCl)sc2c1I
InChIInChI=1S/C10H8ClIS2/c1-13-8-3-2-6-4-7(5-11)14-10(6)9(8)12/h2-4H,5H2,1H3
InChIKeyIFRLIDOZNFJOMX-UHFFFAOYSA-N
MW354.67 g/mol
LogP4.97
Rot. Bonds2

About 2-(chloromethyl)-7-iodo-6-methylsulfanyl-1-benzothiophene

2-(chloromethyl)-7-iodo-6-methylsulfanyl-1-benzothiophene (PubChem CID 130870721) has the molecular formula C10H8ClIS2 and a molecular weight of 354.67 g/mol. Its IUPAC name is 2-(chloromethyl)-7-iodo-6-methylsulfanyl-1-benzothiophene.

Molecular Properties

Compound Name2-(chloromethyl)-7-iodo-6-methylsulfanyl-1-benzothiophene
PubChem CID130870721
Molecular FormulaC10H8ClIS2
Molecular Weight354.67 g/mol
Exact Mass353.88
IUPAC Name2-(chloromethyl)-7-iodo-6-methylsulfanyl-1-benzothiophene
SMILESCSc1ccc2cc(CCl)sc2c1I
InChIInChI=1S/C10H8ClIS2/c1-13-8-3-2-6-4-7(5-11)14-10(6)9(8)12/h2-4H,5H2,1H3
InChIKeyIFRLIDOZNFJOMX-UHFFFAOYSA-N
XLogP4.97
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.67
LogP ≤ 54.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(chloromethyl)-7-iodo-6-methylsulfanyl-1-benzothiophene?
The IUPAC name of 2-(chloromethyl)-7-iodo-6-methylsulfanyl-1-benzothiophene (CID 130870721) is 2-(chloromethyl)-7-iodo-6-methylsulfanyl-1-benzothiophene.
What is the SMILES notation for 2-(chloromethyl)-7-iodo-6-methylsulfanyl-1-benzothiophene?
The canonical SMILES for 2-(chloromethyl)-7-iodo-6-methylsulfanyl-1-benzothiophene is CSc1ccc2cc(CCl)sc2c1I.
What is the InChIKey of 2-(chloromethyl)-7-iodo-6-methylsulfanyl-1-benzothiophene?
The InChIKey is IFRLIDOZNFJOMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8ClIS2/c1-13-8-3-2-6-4-7(5-11)14-10(6)9(8)12/h2-4H,5H2,1H3.
What are the key properties of 2-(chloromethyl)-7-iodo-6-methylsulfanyl-1-benzothiophene?
2-(chloromethyl)-7-iodo-6-methylsulfanyl-1-benzothiophene has a molecular weight of 354.67 g/mol, XLogP of 4.97, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(chloromethyl)-7-iodo-6-methylsulfanyl-1-benzothiophene is sourced from PubChem (CID 130870721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).