6-bromo-4-chloro-3-methylsulfanyl-1-benzothiophene

C9H6BrClS2 — CID 131002166

IUPAC6-bromo-4-chloro-3-methylsulfanyl-1-benzothiophene
SMILESCSc1csc2cc(Br)cc(Cl)c12
InChIInChI=1S/C9H6BrClS2/c1-12-8-4-13-7-3-5(10)2-6(11)9(7)8/h2-4H,1H3
InChIKeyPLTOMOITECOPIG-UHFFFAOYSA-N
MW293.64 g/mol
LogP5.04
Rot. Bonds1

About 6-bromo-4-chloro-3-methylsulfanyl-1-benzothiophene

6-bromo-4-chloro-3-methylsulfanyl-1-benzothiophene (PubChem CID 131002166) has the molecular formula C9H6BrClS2 and a molecular weight of 293.64 g/mol. Its IUPAC name is 6-bromo-4-chloro-3-methylsulfanyl-1-benzothiophene.

Molecular Properties

Compound Name6-bromo-4-chloro-3-methylsulfanyl-1-benzothiophene
PubChem CID131002166
Molecular FormulaC9H6BrClS2
Molecular Weight293.64 g/mol
Exact Mass291.88
IUPAC Name6-bromo-4-chloro-3-methylsulfanyl-1-benzothiophene
SMILESCSc1csc2cc(Br)cc(Cl)c12
InChIInChI=1S/C9H6BrClS2/c1-12-8-4-13-7-3-5(10)2-6(11)9(7)8/h2-4H,1H3
InChIKeyPLTOMOITECOPIG-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

6-bromo-4-chloro-3-ethyl-1-benzothiophene
CID 131119385
6-chloro-3-methylsulfanyl-1-benzothiophene-4-carbonitrile
CID 131119270
6-chloro-3-methylsulfanyl-1-benzothiophene-4-carbaldehyde
CID 131096702
6-bromo-3-chloro-1-benzothiophen-4-ol
CID 130925677
6-bromo-3-chloro-4-(difluoromethyl)-1-benzothiophene
CID 130961129
6-ethyl-3-methylsulfanyl-1-benzothiophene-4-thiol
CID 131196362
(6-chloro-3-methylsulfanyl-1-benzothiophen-5-yl)methanol
CID 130988003
5-bromo-6-(chloromethyl)-3-methylsulfanyl-1-benzothiophene
CID 130884248
5-bromo-3-methylsulfanyl-1-benzothiophen-6-amine
CID 131138123
4-bromo-3-chloro-6-methyl-1-benzothiophene
CID 91756717
6-bromo-4-chloro-1,2-benzothiazol-3-one
CID 178022999
7-chloro-4-(chloromethyl)-3-methylsulfanyl-1-benzothiophene
CID 131030878

Frequently Asked Questions

What is the IUPAC name of 6-bromo-4-chloro-3-methylsulfanyl-1-benzothiophene?
The IUPAC name of 6-bromo-4-chloro-3-methylsulfanyl-1-benzothiophene (CID 131002166) is 6-bromo-4-chloro-3-methylsulfanyl-1-benzothiophene.
What is the SMILES notation for 6-bromo-4-chloro-3-methylsulfanyl-1-benzothiophene?
The canonical SMILES for 6-bromo-4-chloro-3-methylsulfanyl-1-benzothiophene is CSc1csc2cc(Br)cc(Cl)c12.
What is the InChIKey of 6-bromo-4-chloro-3-methylsulfanyl-1-benzothiophene?
The InChIKey is PLTOMOITECOPIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6BrClS2/c1-12-8-4-13-7-3-5(10)2-6(11)9(7)8/h2-4H,1H3.
What are the key properties of 6-bromo-4-chloro-3-methylsulfanyl-1-benzothiophene?
6-bromo-4-chloro-3-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 6-bromo-4-chloro-3-methylsulfanyl-1-benzothiophene is sourced from PubChem (CID 131002166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).