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

C13H19BrOS — CID 107754262

IUPAC1-bromo-4-methoxy-2-(3-methylbutan-2-ylsulfanylmethyl)benzene
SMILESCOc1ccc(Br)c(CSC(C)C(C)C)c1
InChIInChI=1S/C13H19BrOS/c1-9(2)10(3)16-8-11-7-12(15-4)5-6-13(11)14/h5-7,9-10H,8H2,1-4H3
InChIKeyPTWUURWKVHIFCK-UHFFFAOYSA-N
MW303.27 g/mol
LogP4.74
Rot. Bonds5

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

1-bromo-4-methoxy-2-(3-methylbutan-2-ylsulfanylmethyl)benzene (PubChem CID 107754262) has the molecular formula C13H19BrOS and a molecular weight of 303.27 g/mol. Its IUPAC name is 1-bromo-4-methoxy-2-(3-methylbutan-2-ylsulfanylmethyl)benzene.

Molecular Properties

Compound Name1-bromo-4-methoxy-2-(3-methylbutan-2-ylsulfanylmethyl)benzene
PubChem CID107754262
Molecular FormulaC13H19BrOS
Molecular Weight303.27 g/mol
Exact Mass302.03
IUPAC Name1-bromo-4-methoxy-2-(3-methylbutan-2-ylsulfanylmethyl)benzene
SMILESCOc1ccc(Br)c(CSC(C)C(C)C)c1
InChIInChI=1S/C13H19BrOS/c1-9(2)10(3)16-8-11-7-12(15-4)5-6-13(11)14/h5-7,9-10H,8H2,1-4H3
InChIKeyPTWUURWKVHIFCK-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-bromo-4-methoxy-1-(propan-2-ylsulfanylmethyl)benzene
CID 117221433
1-(2-bromo-5-methoxyphenyl)-3-methylbutan-2-ol
CID 65328089
1-(2-bromo-5-methoxyphenyl)-3-methylbutan-2-one
CID 65327428
4-(2-bromo-5-methoxyphenyl)-3-methylbutan-1-amine
CID 81013376
1-bromo-2-[(2-chlorophenyl)sulfanylmethyl]-4-methoxybenzene
CID 65326046
1-bromo-2-(3-chloro-2-methylbutyl)-4-methoxybenzene
CID 65326952
1-bromo-2-[(2,5-difluorophenyl)sulfanylmethyl]-4-methoxybenzene
CID 65325800
2-[(2-bromo-5-methoxyphenyl)methylsulfanyl]-4-methyl-1,3-oxazole
CID 106924339
2-bromo-1-methoxy-4-(3-methylbutan-2-ylsulfanylmethyl)benzene
CID 107754272
1-(2-bromo-5-methoxyphenyl)-4-methoxypentan-2-ol
CID 113391274
2-[(2-bromo-5-methoxyphenyl)methylsulfanyl]-4,6-dimethylpyrimidine
CID 65326097
1-bromo-4-methoxy-2-(pent-2-ynylsulfanylmethyl)benzene
CID 102132388

Frequently Asked Questions

What is the IUPAC name of 1-bromo-4-methoxy-2-(3-methylbutan-2-ylsulfanylmethyl)benzene?
The IUPAC name of 1-bromo-4-methoxy-2-(3-methylbutan-2-ylsulfanylmethyl)benzene (CID 107754262) is 1-bromo-4-methoxy-2-(3-methylbutan-2-ylsulfanylmethyl)benzene.
What is the SMILES notation for 1-bromo-4-methoxy-2-(3-methylbutan-2-ylsulfanylmethyl)benzene?
The canonical SMILES for 1-bromo-4-methoxy-2-(3-methylbutan-2-ylsulfanylmethyl)benzene is COc1ccc(Br)c(CSC(C)C(C)C)c1.
What is the InChIKey of 1-bromo-4-methoxy-2-(3-methylbutan-2-ylsulfanylmethyl)benzene?
The InChIKey is PTWUURWKVHIFCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19BrOS/c1-9(2)10(3)16-8-11-7-12(15-4)5-6-13(11)14/h5-7,9-10H,8H2,1-4H3.
What are the key properties of 1-bromo-4-methoxy-2-(3-methylbutan-2-ylsulfanylmethyl)benzene?
1-bromo-4-methoxy-2-(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 1-bromo-4-methoxy-2-(3-methylbutan-2-ylsulfanylmethyl)benzene is sourced from PubChem (CID 107754262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).