2-bromo-1-methoxy-4-(3-methylbutan-2-ylsulfanylmethyl)benzene

C13H19BrOS — CID 107754272

IUPAC2-bromo-1-methoxy-4-(3-methylbutan-2-ylsulfanylmethyl)benzene
SMILESCOc1ccc(CSC(C)C(C)C)cc1Br
InChIInChI=1S/C13H19BrOS/c1-9(2)10(3)16-8-11-5-6-13(15-4)12(14)7-11/h5-7,9-10H,8H2,1-4H3
InChIKeyZDZSASDILWDLKK-UHFFFAOYSA-N
MW303.27 g/mol
LogP4.74
Rot. Bonds5

About 2-bromo-1-methoxy-4-(3-methylbutan-2-ylsulfanylmethyl)benzene

2-bromo-1-methoxy-4-(3-methylbutan-2-ylsulfanylmethyl)benzene (PubChem CID 107754272) has the molecular formula C13H19BrOS and a molecular weight of 303.27 g/mol. Its IUPAC name is 2-bromo-1-methoxy-4-(3-methylbutan-2-ylsulfanylmethyl)benzene.

Molecular Properties

Compound Name2-bromo-1-methoxy-4-(3-methylbutan-2-ylsulfanylmethyl)benzene
PubChem CID107754272
Molecular FormulaC13H19BrOS
Molecular Weight303.27 g/mol
Exact Mass302.03
IUPAC Name2-bromo-1-methoxy-4-(3-methylbutan-2-ylsulfanylmethyl)benzene
SMILESCOc1ccc(CSC(C)C(C)C)cc1Br
InChIInChI=1S/C13H19BrOS/c1-9(2)10(3)16-8-11-5-6-13(15-4)12(14)7-11/h5-7,9-10H,8H2,1-4H3
InChIKeyZDZSASDILWDLKK-UHFFFAOYSA-N
XLogP4.74
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.27
LogP ≤ 54.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2-[(3-bromo-4-methoxyphenyl)methylsulfanyl]-3-methylbutanoic acid
CID 105353488
2-bromo-1-methoxy-4-(2-methylpropylsulfanylmethyl)benzene
CID 55027647
2-methoxy-5-(3-methylbutan-2-ylsulfanylmethyl)benzonitrile
CID 113285865
2-bromo-1-methoxy-4-(2-methylpropyl)benzene
CID 115044915
2-bromo-4-(tert-butylsulfanylmethyl)-1-methoxybenzene
CID 60675101
N-[(3-bromo-4-methoxyphenyl)methyl]-3-methylbutan-2-amine
CID 43221071
4-[2-methoxy-5-(3-methylbutan-2-ylsulfanylmethyl)phenyl]but-3-yn-1-ol
CID 107754533
1-(3-bromo-4-methoxyphenyl)-3,4-dimethylpentan-2-ol
CID 115779394
2-[(3-bromo-4-methoxyphenyl)methyl]-3-methylbutan-1-ol
CID 66060269
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

Frequently Asked Questions

What is the IUPAC name of 2-bromo-1-methoxy-4-(3-methylbutan-2-ylsulfanylmethyl)benzene?
The IUPAC name of 2-bromo-1-methoxy-4-(3-methylbutan-2-ylsulfanylmethyl)benzene (CID 107754272) is 2-bromo-1-methoxy-4-(3-methylbutan-2-ylsulfanylmethyl)benzene.
What is the SMILES notation for 2-bromo-1-methoxy-4-(3-methylbutan-2-ylsulfanylmethyl)benzene?
The canonical SMILES for 2-bromo-1-methoxy-4-(3-methylbutan-2-ylsulfanylmethyl)benzene is COc1ccc(CSC(C)C(C)C)cc1Br.
What is the InChIKey of 2-bromo-1-methoxy-4-(3-methylbutan-2-ylsulfanylmethyl)benzene?
The InChIKey is ZDZSASDILWDLKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19BrOS/c1-9(2)10(3)16-8-11-5-6-13(15-4)12(14)7-11/h5-7,9-10H,8H2,1-4H3.
What are the key properties of 2-bromo-1-methoxy-4-(3-methylbutan-2-ylsulfanylmethyl)benzene?
2-bromo-1-methoxy-4-(3-methylbutan-2-ylsulfanylmethyl)benzene has a molecular weight of 303.27 g/mol, XLogP of 4.74, 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-(3-methylbutan-2-ylsulfanylmethyl)benzene is sourced from PubChem (CID 107754272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).