7-chloro-4-(chloromethyl)-3-methylsulfanyl-1-benzothiophene

C10H8Cl2S2 — CID 131030878

IUPAC7-chloro-4-(chloromethyl)-3-methylsulfanyl-1-benzothiophene
SMILESCSc1csc2c(Cl)ccc(CCl)c12
InChIInChI=1S/C10H8Cl2S2/c1-13-8-5-14-10-7(12)3-2-6(4-11)9(8)10/h2-3,5H,4H2,1H3
InChIKeyZJLQJLYKYNFPNG-UHFFFAOYSA-N
MW263.21 g/mol
LogP5.02
Rot. Bonds2

About 7-chloro-4-(chloromethyl)-3-methylsulfanyl-1-benzothiophene

7-chloro-4-(chloromethyl)-3-methylsulfanyl-1-benzothiophene (PubChem CID 131030878) has the molecular formula C10H8Cl2S2 and a molecular weight of 263.21 g/mol. Its IUPAC name is 7-chloro-4-(chloromethyl)-3-methylsulfanyl-1-benzothiophene.

Molecular Properties

Compound Name7-chloro-4-(chloromethyl)-3-methylsulfanyl-1-benzothiophene
PubChem CID131030878
Molecular FormulaC10H8Cl2S2
Molecular Weight263.21 g/mol
Exact Mass261.94
IUPAC Name7-chloro-4-(chloromethyl)-3-methylsulfanyl-1-benzothiophene
SMILESCSc1csc2c(Cl)ccc(CCl)c12
InChIInChI=1S/C10H8Cl2S2/c1-13-8-5-14-10-7(12)3-2-6(4-11)9(8)10/h2-3,5H,4H2,1H3
InChIKeyZJLQJLYKYNFPNG-UHFFFAOYSA-N
XLogP5.02
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500263.21
LogP ≤ 55.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-(chloromethyl)-6-methylsulfanyl-1-benzothiophen-7-amine
CID 131138200
4,7-dichloro-3-methyl-1-benzothiophene
CID 91881908
3-chloro-7-(chloromethyl)-1-benzothiophen-4-amine
CID 130969549
3-methylsulfanyl-1-benzothiophene-4,7-diol
CID 130969427
3-(bromomethyl)-4,7-dichloro-1-benzothiophene
CID 91881957
7-chloro-6-(chloromethyl)-4-methylsulfanyl-1-benzothiophene
CID 130926327
4-bromo-3-(chloromethyl)-5-methylsulfanyl-1-benzothiophene
CID 130788668
3-chloro-7-iodo-4-methylsulfanyl-1-benzothiophene
CID 131034332
3-chloro-6-(chloromethyl)-7-ethyl-1-benzothiophene
CID 130985190
7-ethyl-4-methylsulfanyl-1-benzothiophen-3-ol
CID 131223384
4-(chloromethyl)-3-methoxy-7-methyl-1-benzothiophene
CID 130898608
7-(chloromethyl)-3-fluoro-1-benzothiophen-4-ol
CID 131060182

Frequently Asked Questions

What is the IUPAC name of 7-chloro-4-(chloromethyl)-3-methylsulfanyl-1-benzothiophene?
The IUPAC name of 7-chloro-4-(chloromethyl)-3-methylsulfanyl-1-benzothiophene (CID 131030878) is 7-chloro-4-(chloromethyl)-3-methylsulfanyl-1-benzothiophene.
What is the SMILES notation for 7-chloro-4-(chloromethyl)-3-methylsulfanyl-1-benzothiophene?
The canonical SMILES for 7-chloro-4-(chloromethyl)-3-methylsulfanyl-1-benzothiophene is CSc1csc2c(Cl)ccc(CCl)c12.
What is the InChIKey of 7-chloro-4-(chloromethyl)-3-methylsulfanyl-1-benzothiophene?
The InChIKey is ZJLQJLYKYNFPNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8Cl2S2/c1-13-8-5-14-10-7(12)3-2-6(4-11)9(8)10/h2-3,5H,4H2,1H3.
What are the key properties of 7-chloro-4-(chloromethyl)-3-methylsulfanyl-1-benzothiophene?
7-chloro-4-(chloromethyl)-3-methylsulfanyl-1-benzothiophene has a molecular weight of 263.21 g/mol, XLogP of 5.02, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-4-(chloromethyl)-3-methylsulfanyl-1-benzothiophene is sourced from PubChem (CID 131030878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).