6-(chloromethyl)-2-iodo-4-methylsulfanyl-1-benzothiophene

C10H8ClIS2 — CID 131097083

IUPAC6-(chloromethyl)-2-iodo-4-methylsulfanyl-1-benzothiophene
SMILESCSc1cc(CCl)cc2sc(I)cc12
InChIInChI=1S/C10H8ClIS2/c1-13-8-2-6(5-11)3-9-7(8)4-10(12)14-9/h2-4H,5H2,1H3
InChIKeyLOJHSRSYXXGMPC-UHFFFAOYSA-N
MW354.67 g/mol
LogP4.97
Rot. Bonds2

About 6-(chloromethyl)-2-iodo-4-methylsulfanyl-1-benzothiophene

6-(chloromethyl)-2-iodo-4-methylsulfanyl-1-benzothiophene (PubChem CID 131097083) has the molecular formula C10H8ClIS2 and a molecular weight of 354.67 g/mol. Its IUPAC name is 6-(chloromethyl)-2-iodo-4-methylsulfanyl-1-benzothiophene.

Molecular Properties

Compound Name6-(chloromethyl)-2-iodo-4-methylsulfanyl-1-benzothiophene
PubChem CID131097083
Molecular FormulaC10H8ClIS2
Molecular Weight354.67 g/mol
Exact Mass353.88
IUPAC Name6-(chloromethyl)-2-iodo-4-methylsulfanyl-1-benzothiophene
SMILESCSc1cc(CCl)cc2sc(I)cc12
InChIInChI=1S/C10H8ClIS2/c1-13-8-2-6(5-11)3-9-7(8)4-10(12)14-9/h2-4H,5H2,1H3
InChIKeyLOJHSRSYXXGMPC-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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Related Compounds

2-iodo-6-methyl-4-methylsulfanyl-1-benzothiophene
CID 131002405
2-bromo-6-(bromomethyl)-4-methylsulfanyl-1-benzothiophene
CID 131076295
2-bromo-5-(chloromethyl)-7-methylsulfanyl-1-benzothiophene
CID 130985155
6-(chloromethyl)-3-fluoro-2-iodo-1-benzothiophene
CID 131075908
2,5-diiodo-3-methylsulfanylthiophene
CID 102403803
2-iodo-6-methylsulfanyl-1-benzothiophen-4-ol
CID 131014707
6-chloro-2-methyl-4-methylsulfanyl-1-benzothiophene
CID 130901229
2,4-diiodo-7-methylsulfanyl-1-benzothiophene
CID 130941735
4-bromo-6-(chloromethyl)-2-methyl-1-benzothiophene
CID 130785925
6-(hydroxymethyl)-2-iodo-1-benzothiophene-4-carbaldehyde
CID 130827144
2-methyl-4-methylsulfanyl-1-benzothiophen-6-amine
CID 130816730
6-(bromomethyl)-3-fluoro-2-methylsulfanyl-1-benzothiophene
CID 130870517

Frequently Asked Questions

What is the IUPAC name of 6-(chloromethyl)-2-iodo-4-methylsulfanyl-1-benzothiophene?
The IUPAC name of 6-(chloromethyl)-2-iodo-4-methylsulfanyl-1-benzothiophene (CID 131097083) is 6-(chloromethyl)-2-iodo-4-methylsulfanyl-1-benzothiophene.
What is the SMILES notation for 6-(chloromethyl)-2-iodo-4-methylsulfanyl-1-benzothiophene?
The canonical SMILES for 6-(chloromethyl)-2-iodo-4-methylsulfanyl-1-benzothiophene is CSc1cc(CCl)cc2sc(I)cc12.
What is the InChIKey of 6-(chloromethyl)-2-iodo-4-methylsulfanyl-1-benzothiophene?
The InChIKey is LOJHSRSYXXGMPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8ClIS2/c1-13-8-2-6(5-11)3-9-7(8)4-10(12)14-9/h2-4H,5H2,1H3.
What are the key properties of 6-(chloromethyl)-2-iodo-4-methylsulfanyl-1-benzothiophene?
6-(chloromethyl)-2-iodo-4-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 6-(chloromethyl)-2-iodo-4-methylsulfanyl-1-benzothiophene is sourced from PubChem (CID 131097083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).