2-bromo-1-methoxy-4-(2-methylpropylsulfanylmethyl)benzene

C12H17BrOS — CID 55027647

IUPAC2-bromo-1-methoxy-4-(2-methylpropylsulfanylmethyl)benzene
SMILESCOc1ccc(CSCC(C)C)cc1Br
InChIInChI=1S/C12H17BrOS/c1-9(2)7-15-8-10-4-5-12(14-3)11(13)6-10/h4-6,9H,7-8H2,1-3H3
InChIKeyFVGGOVBDZCYQSO-UHFFFAOYSA-N
MW289.24 g/mol
LogP4.35
Rot. Bonds5

About 2-bromo-1-methoxy-4-(2-methylpropylsulfanylmethyl)benzene

2-bromo-1-methoxy-4-(2-methylpropylsulfanylmethyl)benzene (PubChem CID 55027647) has the molecular formula C12H17BrOS and a molecular weight of 289.24 g/mol. Its IUPAC name is 2-bromo-1-methoxy-4-(2-methylpropylsulfanylmethyl)benzene.

Molecular Properties

Compound Name2-bromo-1-methoxy-4-(2-methylpropylsulfanylmethyl)benzene
PubChem CID55027647
Molecular FormulaC12H17BrOS
Molecular Weight289.24 g/mol
Exact Mass288.02
IUPAC Name2-bromo-1-methoxy-4-(2-methylpropylsulfanylmethyl)benzene
SMILESCOc1ccc(CSCC(C)C)cc1Br
InChIInChI=1S/C12H17BrOS/c1-9(2)7-15-8-10-4-5-12(14-3)11(13)6-10/h4-6,9H,7-8H2,1-3H3
InChIKeyFVGGOVBDZCYQSO-UHFFFAOYSA-N
XLogP4.35
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.24
LogP ≤ 54.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2-bromo-1-methoxy-4-(2-methylpropyl)benzene
CID 115044915
2-bromo-1-methoxy-4-(3-methylbutan-2-ylsulfanylmethyl)benzene
CID 107754272
2-bromo-4-(tert-butylsulfanylmethyl)-1-methoxybenzene
CID 60675101
2-[(3-bromo-4-methoxyphenyl)methylsulfanyl]-3-methylbutanoic acid
CID 105353488
2-bromo-1-methoxy-4-[(4-methylphenyl)sulfanylmethyl]benzene
CID 60672064
2-bromo-1-methoxy-4-[(4-methoxyphenyl)sulfanylmethyl]benzene
CID 60673191
(3-bromo-4-methoxyphenyl)methanamine
CID 22026276
2-bromo-4-(3-chloro-2-methylpropyl)-1-methoxybenzene
CID 66035628
2-[(3-bromo-4-methoxyphenyl)methyl]-2,3-dimethylbutanoic acid
CID 83149674
N-[(3-bromo-4-methoxyphenyl)methyl]-3-methylbutan-1-amine
CID 29223820
4-[(3-bromo-4-methoxyphenyl)methylsulfanyl]phenol
CID 54970698
2-bromo-4-[(3-bromophenyl)sulfanylmethyl]-1-methoxybenzene
CID 63458320

Frequently Asked Questions

What is the IUPAC name of 2-bromo-1-methoxy-4-(2-methylpropylsulfanylmethyl)benzene?
The IUPAC name of 2-bromo-1-methoxy-4-(2-methylpropylsulfanylmethyl)benzene (CID 55027647) is 2-bromo-1-methoxy-4-(2-methylpropylsulfanylmethyl)benzene.
What is the SMILES notation for 2-bromo-1-methoxy-4-(2-methylpropylsulfanylmethyl)benzene?
The canonical SMILES for 2-bromo-1-methoxy-4-(2-methylpropylsulfanylmethyl)benzene is COc1ccc(CSCC(C)C)cc1Br.
What is the InChIKey of 2-bromo-1-methoxy-4-(2-methylpropylsulfanylmethyl)benzene?
The InChIKey is FVGGOVBDZCYQSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17BrOS/c1-9(2)7-15-8-10-4-5-12(14-3)11(13)6-10/h4-6,9H,7-8H2,1-3H3.
What are the key properties of 2-bromo-1-methoxy-4-(2-methylpropylsulfanylmethyl)benzene?
2-bromo-1-methoxy-4-(2-methylpropylsulfanylmethyl)benzene has a molecular weight of 289.24 g/mol, XLogP of 4.35, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-1-methoxy-4-(2-methylpropylsulfanylmethyl)benzene is sourced from PubChem (CID 55027647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).