1-bromo-2-methoxy-3-methylsulfanylbenzene

C8H9BrOS — CID 91880733

IUPAC1-bromo-2-methoxy-3-methylsulfanylbenzene
SMILESCOc1c(Br)cccc1SC
InChIInChI=1S/C8H9BrOS/c1-10-8-6(9)4-3-5-7(8)11-2/h3-5H,1-2H3
InChIKeyHXRBZMHXQSODIE-UHFFFAOYSA-N
MW233.13 g/mol
LogP3.18
Rot. Bonds2

About 1-bromo-2-methoxy-3-methylsulfanylbenzene

1-bromo-2-methoxy-3-methylsulfanylbenzene (PubChem CID 91880733) has the molecular formula C8H9BrOS and a molecular weight of 233.13 g/mol. Its IUPAC name is 1-bromo-2-methoxy-3-methylsulfanylbenzene.

Molecular Properties

Compound Name1-bromo-2-methoxy-3-methylsulfanylbenzene
PubChem CID91880733
Molecular FormulaC8H9BrOS
Molecular Weight233.13 g/mol
Exact Mass231.96
IUPAC Name1-bromo-2-methoxy-3-methylsulfanylbenzene
SMILESCOc1c(Br)cccc1SC
InChIInChI=1S/C8H9BrOS/c1-10-8-6(9)4-3-5-7(8)11-2/h3-5H,1-2H3
InChIKeyHXRBZMHXQSODIE-UHFFFAOYSA-N
XLogP3.18
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.13
LogP ≤ 53.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1-chloro-2-methoxy-3-methylsulfanylbenzene
CID 91880715
1-bromo-2-methoxy-3-propan-2-ylbenzene
CID 11333670
1-bromo-2-iodo-3-methylsulfanylbenzene
CID 91881110
3-bromo-2-methoxy-6-methylsulfanylbenzaldehyde
CID 11265458
1,4-dibromo-2,3-dimethoxybenzene
CID 15784959
2-(2-methoxy-3-methylsulfanylphenyl)ethanamine
CID 117287338
methyl 2-bromo-6-methylsulfanylbenzoate
CID 91880735
1-(3-bromo-2-methoxyphenyl)ethanamine
CID 82619023
1-(2-methoxy-3-methylsulfanylphenyl)propan-2-amine
CID 117302169
O-[2-(2-methoxy-3-methylsulfanylphenyl)ethyl]hydroxylamine
CID 117304504
2-methoxy-N-methyl-3-methylsulfanylbenzamide
CID 69493076
(2-bromo-6-methylsulfanylphenyl)hydrazine
CID 131212984

Frequently Asked Questions

What is the IUPAC name of 1-bromo-2-methoxy-3-methylsulfanylbenzene?
The IUPAC name of 1-bromo-2-methoxy-3-methylsulfanylbenzene (CID 91880733) is 1-bromo-2-methoxy-3-methylsulfanylbenzene.
What is the SMILES notation for 1-bromo-2-methoxy-3-methylsulfanylbenzene?
The canonical SMILES for 1-bromo-2-methoxy-3-methylsulfanylbenzene is COc1c(Br)cccc1SC.
What is the InChIKey of 1-bromo-2-methoxy-3-methylsulfanylbenzene?
The InChIKey is HXRBZMHXQSODIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9BrOS/c1-10-8-6(9)4-3-5-7(8)11-2/h3-5H,1-2H3.
What are the key properties of 1-bromo-2-methoxy-3-methylsulfanylbenzene?
1-bromo-2-methoxy-3-methylsulfanylbenzene has a molecular weight of 233.13 g/mol, XLogP of 3.18, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-2-methoxy-3-methylsulfanylbenzene is sourced from PubChem (CID 91880733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).