1-bromo-3,4-dimethoxy-2-methylsulfanylbenzene

C9H11BrO2S — CID 15692127

IUPAC1-bromo-3,4-dimethoxy-2-methylsulfanylbenzene
SMILESCOc1ccc(Br)c(SC)c1OC
InChIInChI=1S/C9H11BrO2S/c1-11-7-5-4-6(10)9(13-3)8(7)12-2/h4-5H,1-3H3
InChIKeyHHXGBCTYZFVAEY-UHFFFAOYSA-N
MW263.16 g/mol
LogP3.19
Rot. Bonds3

About 1-bromo-3,4-dimethoxy-2-methylsulfanylbenzene

1-bromo-3,4-dimethoxy-2-methylsulfanylbenzene (PubChem CID 15692127) has the molecular formula C9H11BrO2S and a molecular weight of 263.16 g/mol. Its IUPAC name is 1-bromo-3,4-dimethoxy-2-methylsulfanylbenzene.

Molecular Properties

Compound Name1-bromo-3,4-dimethoxy-2-methylsulfanylbenzene
PubChem CID15692127
Molecular FormulaC9H11BrO2S
Molecular Weight263.16 g/mol
Exact Mass261.97
IUPAC Name1-bromo-3,4-dimethoxy-2-methylsulfanylbenzene
SMILESCOc1ccc(Br)c(SC)c1OC
InChIInChI=1S/C9H11BrO2S/c1-11-7-5-4-6(10)9(13-3)8(7)12-2/h4-5H,1-3H3
InChIKeyHHXGBCTYZFVAEY-UHFFFAOYSA-N
XLogP3.19
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.16
LogP ≤ 53.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-bromo-4-chloro-3-methoxy-2-methylsulfanylbenzene
CID 131308860
1,3-dibromo-2,4-dimethoxybenzene
CID 11645053
2-(3,4-dimethoxy-2-methylsulfanylphenyl)-2-oxoacetic acid
CID 117393851
3-(3,4-dimethoxy-2-methylsulfanylphenyl)propanal
CID 117353644
1,4-dibromo-2,3-dimethoxybenzene
CID 15784959
1-bromo-4-methoxynaphthalene;ethane
CID 143974048
1-bromo-3-chloro-2,4-dimethoxybenzene
CID 53217015
1-(3,4-dimethoxy-2-methylsulfanylphenyl)cyclopentan-1-amine
CID 117422276
(E)-3-(3,4-dimethoxy-2-methylsulfanylphenyl)prop-2-en-1-amine
CID 117351511
6-bromo-2,3-dimethoxybenzoic acid
CID 11054430
1-bromo-2,3-difluoro-5-methoxy-4-methylsulfanylbenzene
CID 163198255
3-fluoro-1,2-dimethoxy-4-methylsulfanylbenzene
CID 130784452

Frequently Asked Questions

What is the IUPAC name of 1-bromo-3,4-dimethoxy-2-methylsulfanylbenzene?
The IUPAC name of 1-bromo-3,4-dimethoxy-2-methylsulfanylbenzene (CID 15692127) is 1-bromo-3,4-dimethoxy-2-methylsulfanylbenzene.
What is the SMILES notation for 1-bromo-3,4-dimethoxy-2-methylsulfanylbenzene?
The canonical SMILES for 1-bromo-3,4-dimethoxy-2-methylsulfanylbenzene is COc1ccc(Br)c(SC)c1OC.
What is the InChIKey of 1-bromo-3,4-dimethoxy-2-methylsulfanylbenzene?
The InChIKey is HHXGBCTYZFVAEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11BrO2S/c1-11-7-5-4-6(10)9(13-3)8(7)12-2/h4-5H,1-3H3.
What are the key properties of 1-bromo-3,4-dimethoxy-2-methylsulfanylbenzene?
1-bromo-3,4-dimethoxy-2-methylsulfanylbenzene has a molecular weight of 263.16 g/mol, XLogP of 3.19, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-3,4-dimethoxy-2-methylsulfanylbenzene is sourced from PubChem (CID 15692127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).