1-(3-bromo-5-methylphenyl)-4-ethylsulfonylbutan-1-ol

C13H19BrO3S — CID 115803665

IUPAC1-(3-bromo-5-methylphenyl)-4-ethylsulfonylbutan-1-ol
SMILESCCS(=O)(=O)CCCC(O)c1cc(C)cc(Br)c1
InChIInChI=1S/C13H19BrO3S/c1-3-18(16,17)6-4-5-13(15)11-7-10(2)8-12(14)9-11/h7-9,13,15H,3-6H2,1-2H3
InChIKeyRULYKIZSZUIHAP-UHFFFAOYSA-N
MW335.26 g/mol
LogP3.01
Rot. Bonds6

About 1-(3-bromo-5-methylphenyl)-4-ethylsulfonylbutan-1-ol

1-(3-bromo-5-methylphenyl)-4-ethylsulfonylbutan-1-ol (PubChem CID 115803665) has the molecular formula C13H19BrO3S and a molecular weight of 335.26 g/mol. Its IUPAC name is 1-(3-bromo-5-methylphenyl)-4-ethylsulfonylbutan-1-ol.

Molecular Properties

Compound Name1-(3-bromo-5-methylphenyl)-4-ethylsulfonylbutan-1-ol
PubChem CID115803665
Molecular FormulaC13H19BrO3S
Molecular Weight335.26 g/mol
Exact Mass334.02
IUPAC Name1-(3-bromo-5-methylphenyl)-4-ethylsulfonylbutan-1-ol
SMILESCCS(=O)(=O)CCCC(O)c1cc(C)cc(Br)c1
InChIInChI=1S/C13H19BrO3S/c1-3-18(16,17)6-4-5-13(15)11-7-10(2)8-12(14)9-11/h7-9,13,15H,3-6H2,1-2H3
InChIKeyRULYKIZSZUIHAP-UHFFFAOYSA-N
XLogP3.01
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.26
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(3,5-difluorophenyl)-4-ethylsulfonylbutan-1-ol
CID 65095439
1-(3-bromo-5-methylphenyl)oct-7-en-1-ol
CID 107012214
1-(3-bromo-5-methylphenyl)-2-(2,4,6-trimethylphenyl)ethanol
CID 115781909
1-(3-bromo-5-methylphenyl)-N-methyl-4-methylsulfonylbutan-1-amine
CID 115820343
1-(3,5-dibromophenyl)butan-1-ol
CID 107978200
1-(5-bromo-2-methoxyphenyl)-4-ethylsulfonylbutan-1-ol
CID 65145596
1-(3-chloro-5-fluorophenyl)-4-ethylsulfonylbutan-1-ol
CID 114454083
1-[4-(difluoromethyl)phenyl]-4-ethylsulfonylbutan-1-ol
CID 115524970
1-(3-bromo-5-methylphenyl)ethanol
CID 84680750
5-ethylsulfonyl-1-phenylpentan-1-ol
CID 65095328
1-(3,5-dibromophenyl)-2-(2,4,6-trimethylphenyl)ethanol
CID 107978212
1-(5-bromo-2-pyridinyl)-4-ethylsulfonylbutan-1-ol
CID 113393969

Frequently Asked Questions

What is the IUPAC name of 1-(3-bromo-5-methylphenyl)-4-ethylsulfonylbutan-1-ol?
The IUPAC name of 1-(3-bromo-5-methylphenyl)-4-ethylsulfonylbutan-1-ol (CID 115803665) is 1-(3-bromo-5-methylphenyl)-4-ethylsulfonylbutan-1-ol.
What is the SMILES notation for 1-(3-bromo-5-methylphenyl)-4-ethylsulfonylbutan-1-ol?
The canonical SMILES for 1-(3-bromo-5-methylphenyl)-4-ethylsulfonylbutan-1-ol is CCS(=O)(=O)CCCC(O)c1cc(C)cc(Br)c1.
What is the InChIKey of 1-(3-bromo-5-methylphenyl)-4-ethylsulfonylbutan-1-ol?
The InChIKey is RULYKIZSZUIHAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19BrO3S/c1-3-18(16,17)6-4-5-13(15)11-7-10(2)8-12(14)9-11/h7-9,13,15H,3-6H2,1-2H3.
What are the key properties of 1-(3-bromo-5-methylphenyl)-4-ethylsulfonylbutan-1-ol?
1-(3-bromo-5-methylphenyl)-4-ethylsulfonylbutan-1-ol has a molecular weight of 335.26 g/mol, XLogP of 3.01, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromo-5-methylphenyl)-4-ethylsulfonylbutan-1-ol is sourced from PubChem (CID 115803665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).