1-(4-bromo-3-methylphenyl)sulfanyl-3-methylpentan-3-ol

C13H19BrOS — CID 22946272

IUPAC1-(4-bromo-3-methylphenyl)sulfanyl-3-methylpentan-3-ol
SMILESCCC(C)(O)CCSc1ccc(Br)c(C)c1
InChIInChI=1S/C13H19BrOS/c1-4-13(3,15)7-8-16-11-5-6-12(14)10(2)9-11/h5-6,9,15H,4,7-8H2,1-3H3
InChIKeyNQCFFZSOBALWTK-UHFFFAOYSA-N
MW303.27 g/mol
LogP4.40
Rot. Bonds5

About 1-(4-bromo-3-methylphenyl)sulfanyl-3-methylpentan-3-ol

1-(4-bromo-3-methylphenyl)sulfanyl-3-methylpentan-3-ol (PubChem CID 22946272) has the molecular formula C13H19BrOS and a molecular weight of 303.27 g/mol. Its IUPAC name is 1-(4-bromo-3-methylphenyl)sulfanyl-3-methylpentan-3-ol.

Molecular Properties

Compound Name1-(4-bromo-3-methylphenyl)sulfanyl-3-methylpentan-3-ol
PubChem CID22946272
Molecular FormulaC13H19BrOS
Molecular Weight303.27 g/mol
Exact Mass302.03
IUPAC Name1-(4-bromo-3-methylphenyl)sulfanyl-3-methylpentan-3-ol
SMILESCCC(C)(O)CCSc1ccc(Br)c(C)c1
InChIInChI=1S/C13H19BrOS/c1-4-13(3,15)7-8-16-11-5-6-12(14)10(2)9-11/h5-6,9,15H,4,7-8H2,1-3H3
InChIKeyNQCFFZSOBALWTK-UHFFFAOYSA-N
XLogP4.40
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.27
LogP ≤ 54.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(4-bromo-3-methylphenyl)sulfanyl-3-methylpentan-3-ol?
The IUPAC name of 1-(4-bromo-3-methylphenyl)sulfanyl-3-methylpentan-3-ol (CID 22946272) is 1-(4-bromo-3-methylphenyl)sulfanyl-3-methylpentan-3-ol.
What is the SMILES notation for 1-(4-bromo-3-methylphenyl)sulfanyl-3-methylpentan-3-ol?
The canonical SMILES for 1-(4-bromo-3-methylphenyl)sulfanyl-3-methylpentan-3-ol is CCC(C)(O)CCSc1ccc(Br)c(C)c1.
What is the InChIKey of 1-(4-bromo-3-methylphenyl)sulfanyl-3-methylpentan-3-ol?
The InChIKey is NQCFFZSOBALWTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19BrOS/c1-4-13(3,15)7-8-16-11-5-6-12(14)10(2)9-11/h5-6,9,15H,4,7-8H2,1-3H3.
What are the key properties of 1-(4-bromo-3-methylphenyl)sulfanyl-3-methylpentan-3-ol?
1-(4-bromo-3-methylphenyl)sulfanyl-3-methylpentan-3-ol has a molecular weight of 303.27 g/mol, XLogP of 4.40, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromo-3-methylphenyl)sulfanyl-3-methylpentan-3-ol is sourced from PubChem (CID 22946272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).