4-bromo-5-chloro-2-methylsulfanyl-1-benzothiophene

C9H6BrClS2 — CID 131145934

IUPAC4-bromo-5-chloro-2-methylsulfanyl-1-benzothiophene
SMILESCSc1cc2c(Br)c(Cl)ccc2s1
InChIInChI=1S/C9H6BrClS2/c1-12-8-4-5-7(13-8)3-2-6(11)9(5)10/h2-4H,1H3
InChIKeyFKGJOSPCNLFHRQ-UHFFFAOYSA-N
MW293.64 g/mol
LogP5.04
Rot. Bonds1

About 4-bromo-5-chloro-2-methylsulfanyl-1-benzothiophene

4-bromo-5-chloro-2-methylsulfanyl-1-benzothiophene (PubChem CID 131145934) has the molecular formula C9H6BrClS2 and a molecular weight of 293.64 g/mol. Its IUPAC name is 4-bromo-5-chloro-2-methylsulfanyl-1-benzothiophene.

Molecular Properties

Compound Name4-bromo-5-chloro-2-methylsulfanyl-1-benzothiophene
PubChem CID131145934
Molecular FormulaC9H6BrClS2
Molecular Weight293.64 g/mol
Exact Mass291.88
IUPAC Name4-bromo-5-chloro-2-methylsulfanyl-1-benzothiophene
SMILESCSc1cc2c(Br)c(Cl)ccc2s1
InChIInChI=1S/C9H6BrClS2/c1-12-8-4-5-7(13-8)3-2-6(11)9(5)10/h2-4H,1H3
InChIKeyFKGJOSPCNLFHRQ-UHFFFAOYSA-N
XLogP5.04
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500293.64
LogP ≤ 55.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

5-chloro-4-iodo-2-methylsulfanyl-1-benzothiophene
CID 131218628
5-fluoro-4-methyl-2-methylsulfanyl-1-benzothiophene
CID 130821327
5-(chloromethyl)-2-methylsulfanyl-1-benzothiophene-4-thiol
CID 131146672
6-chloro-4-iodo-2-methylsulfanyl-1-benzothiophene
CID 131001321
4-bromo-2-methoxy-5-methylsulfanyl-1-benzothiophene
CID 130885377
3-bromo-5-methoxy-2-methylsulfanyl-1-benzothiophene
CID 131146119
4-bromo-7-fluoro-2-methylsulfanyl-1-benzothiophene
CID 131091429
4-fluoro-6-methyl-2-methylsulfanyl-1-benzothiophene
CID 130821281
6-bromo-5-(chloromethyl)-2-methylsulfanyl-1-benzothiophene
CID 130788795
3-bromo-2-(bromomethyl)-5-chloro-1-benzothiophene
CID 130971721
5-bromo-3-chloro-2-methylsulfanylthiophene
CID 123792608
7-bromo-4-chloro-6-methylsulfanyl-1-benzothiophene
CID 130970948

Frequently Asked Questions

What is the IUPAC name of 4-bromo-5-chloro-2-methylsulfanyl-1-benzothiophene?
The IUPAC name of 4-bromo-5-chloro-2-methylsulfanyl-1-benzothiophene (CID 131145934) is 4-bromo-5-chloro-2-methylsulfanyl-1-benzothiophene.
What is the SMILES notation for 4-bromo-5-chloro-2-methylsulfanyl-1-benzothiophene?
The canonical SMILES for 4-bromo-5-chloro-2-methylsulfanyl-1-benzothiophene is CSc1cc2c(Br)c(Cl)ccc2s1.
What is the InChIKey of 4-bromo-5-chloro-2-methylsulfanyl-1-benzothiophene?
The InChIKey is FKGJOSPCNLFHRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6BrClS2/c1-12-8-4-5-7(13-8)3-2-6(11)9(5)10/h2-4H,1H3.
What are the key properties of 4-bromo-5-chloro-2-methylsulfanyl-1-benzothiophene?
4-bromo-5-chloro-2-methylsulfanyl-1-benzothiophene has a molecular weight of 293.64 g/mol, XLogP of 5.04, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-5-chloro-2-methylsulfanyl-1-benzothiophene is sourced from PubChem (CID 131145934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).