4-(4-bromo-3-methylphenyl)sulfanyl-2-methylbutan-2-ol

C12H17BrOS — CID 54092581

IUPAC4-(4-bromo-3-methylphenyl)sulfanyl-2-methylbutan-2-ol
SMILESCc1cc(SCCC(C)(C)O)ccc1Br
InChIInChI=1S/C12H17BrOS/c1-9-8-10(4-5-11(9)13)15-7-6-12(2,3)14/h4-5,8,14H,6-7H2,1-3H3
InChIKeyMUWOMMFHRRJWEB-UHFFFAOYSA-N
MW289.24 g/mol
LogP4.01
Rot. Bonds4

About 4-(4-bromo-3-methylphenyl)sulfanyl-2-methylbutan-2-ol

4-(4-bromo-3-methylphenyl)sulfanyl-2-methylbutan-2-ol (PubChem CID 54092581) has the molecular formula C12H17BrOS and a molecular weight of 289.24 g/mol. Its IUPAC name is 4-(4-bromo-3-methylphenyl)sulfanyl-2-methylbutan-2-ol.

Molecular Properties

Compound Name4-(4-bromo-3-methylphenyl)sulfanyl-2-methylbutan-2-ol
PubChem CID54092581
Molecular FormulaC12H17BrOS
Molecular Weight289.24 g/mol
Exact Mass288.02
IUPAC Name4-(4-bromo-3-methylphenyl)sulfanyl-2-methylbutan-2-ol
SMILESCc1cc(SCCC(C)(C)O)ccc1Br
InChIInChI=1S/C12H17BrOS/c1-9-8-10(4-5-11(9)13)15-7-6-12(2,3)14/h4-5,8,14H,6-7H2,1-3H3
InChIKeyMUWOMMFHRRJWEB-UHFFFAOYSA-N
XLogP4.01
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.24
LogP ≤ 54.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-(4-bromo-3-methylphenyl)sulfanyl-2-methylbutan-2-ol?
The IUPAC name of 4-(4-bromo-3-methylphenyl)sulfanyl-2-methylbutan-2-ol (CID 54092581) is 4-(4-bromo-3-methylphenyl)sulfanyl-2-methylbutan-2-ol.
What is the SMILES notation for 4-(4-bromo-3-methylphenyl)sulfanyl-2-methylbutan-2-ol?
The canonical SMILES for 4-(4-bromo-3-methylphenyl)sulfanyl-2-methylbutan-2-ol is Cc1cc(SCCC(C)(C)O)ccc1Br.
What is the InChIKey of 4-(4-bromo-3-methylphenyl)sulfanyl-2-methylbutan-2-ol?
The InChIKey is MUWOMMFHRRJWEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17BrOS/c1-9-8-10(4-5-11(9)13)15-7-6-12(2,3)14/h4-5,8,14H,6-7H2,1-3H3.
What are the key properties of 4-(4-bromo-3-methylphenyl)sulfanyl-2-methylbutan-2-ol?
4-(4-bromo-3-methylphenyl)sulfanyl-2-methylbutan-2-ol has a molecular weight of 289.24 g/mol, XLogP of 4.01, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-bromo-3-methylphenyl)sulfanyl-2-methylbutan-2-ol is sourced from PubChem (CID 54092581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).