3-bromo-5-methoxy-2-methylsulfanyl-1-benzothiophene

C10H9BrOS2 — CID 131146119

IUPAC3-bromo-5-methoxy-2-methylsulfanyl-1-benzothiophene
SMILESCOc1ccc2sc(SC)c(Br)c2c1
InChIInChI=1S/C10H9BrOS2/c1-12-6-3-4-8-7(5-6)9(11)10(13-2)14-8/h3-5H,1-2H3
InChIKeyKJSUFXNQUGYNKT-UHFFFAOYSA-N
MW289.22 g/mol
LogP4.39
Rot. Bonds2

About 3-bromo-5-methoxy-2-methylsulfanyl-1-benzothiophene

3-bromo-5-methoxy-2-methylsulfanyl-1-benzothiophene (PubChem CID 131146119) has the molecular formula C10H9BrOS2 and a molecular weight of 289.22 g/mol. Its IUPAC name is 3-bromo-5-methoxy-2-methylsulfanyl-1-benzothiophene.

Molecular Properties

Compound Name3-bromo-5-methoxy-2-methylsulfanyl-1-benzothiophene
PubChem CID131146119
Molecular FormulaC10H9BrOS2
Molecular Weight289.22 g/mol
Exact Mass287.93
IUPAC Name3-bromo-5-methoxy-2-methylsulfanyl-1-benzothiophene
SMILESCOc1ccc2sc(SC)c(Br)c2c1
InChIInChI=1S/C10H9BrOS2/c1-12-6-3-4-8-7(5-6)9(11)10(13-2)14-8/h3-5H,1-2H3
InChIKeyKJSUFXNQUGYNKT-UHFFFAOYSA-N
XLogP4.39
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.22
LogP ≤ 54.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

3-bromo-2,5-dimethoxy-1-benzothiophene
CID 130866034
4-bromo-2-methoxy-5-methylsulfanyl-1-benzothiophene
CID 130885377
5-methoxy-2,3-dimethyl-1-benzothiophene
CID 58777526
3,5-dimethoxy-1-benzothiophen-2-ol
CID 131098457
3,5-dimethoxy-1-benzothiophene-2-carbothioamide
CID 139771246
4-[5-methoxy-2-(4-methylsulfanylphenyl)-1-benzothiophen-3-yl]phenol
CID 25058332
2-ethoxy-8-methoxydibenzothiophene
CID 172565133
methyl 3-chloro-5-methoxy-1-benzothiophene-2-carboxylate
CID 2801561
2-bromo-5-methoxy-1-benzothiophene
CID 74891301
2-methoxy-8-(trifluoromethyl)dibenzothiophene
CID 46873336
2-chloro-3-(chloromethyl)-5-methoxy-1-benzothiophene
CID 130926294
3-amino-5-methoxy-1-benzothiophene-2-carbonitrile
CID 83819711

Frequently Asked Questions

What is the IUPAC name of 3-bromo-5-methoxy-2-methylsulfanyl-1-benzothiophene?
The IUPAC name of 3-bromo-5-methoxy-2-methylsulfanyl-1-benzothiophene (CID 131146119) is 3-bromo-5-methoxy-2-methylsulfanyl-1-benzothiophene.
What is the SMILES notation for 3-bromo-5-methoxy-2-methylsulfanyl-1-benzothiophene?
The canonical SMILES for 3-bromo-5-methoxy-2-methylsulfanyl-1-benzothiophene is COc1ccc2sc(SC)c(Br)c2c1.
What is the InChIKey of 3-bromo-5-methoxy-2-methylsulfanyl-1-benzothiophene?
The InChIKey is KJSUFXNQUGYNKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9BrOS2/c1-12-6-3-4-8-7(5-6)9(11)10(13-2)14-8/h3-5H,1-2H3.
What are the key properties of 3-bromo-5-methoxy-2-methylsulfanyl-1-benzothiophene?
3-bromo-5-methoxy-2-methylsulfanyl-1-benzothiophene has a molecular weight of 289.22 g/mol, XLogP of 4.39, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-5-methoxy-2-methylsulfanyl-1-benzothiophene is sourced from PubChem (CID 131146119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).