1-(4-bromophenyl)sulfanyl-3,3-dimethylbutan-2-ol

C12H17BrOS — CID 60728564

IUPAC1-(4-bromophenyl)sulfanyl-3,3-dimethylbutan-2-ol
SMILESCC(C)(C)C(O)CSc1ccc(Br)cc1
InChIInChI=1S/C12H17BrOS/c1-12(2,3)11(14)8-15-10-6-4-9(13)5-7-10/h4-7,11,14H,8H2,1-3H3
InChIKeyRUDQJJQJKCPRHF-UHFFFAOYSA-N
MW289.24 g/mol
LogP3.95
Rot. Bonds3

About 1-(4-bromophenyl)sulfanyl-3,3-dimethylbutan-2-ol

1-(4-bromophenyl)sulfanyl-3,3-dimethylbutan-2-ol (PubChem CID 60728564) has the molecular formula C12H17BrOS and a molecular weight of 289.24 g/mol. Its IUPAC name is 1-(4-bromophenyl)sulfanyl-3,3-dimethylbutan-2-ol.

Molecular Properties

Compound Name1-(4-bromophenyl)sulfanyl-3,3-dimethylbutan-2-ol
PubChem CID60728564
Molecular FormulaC12H17BrOS
Molecular Weight289.24 g/mol
Exact Mass288.02
IUPAC Name1-(4-bromophenyl)sulfanyl-3,3-dimethylbutan-2-ol
SMILESCC(C)(C)C(O)CSc1ccc(Br)cc1
InChIInChI=1S/C12H17BrOS/c1-12(2,3)11(14)8-15-10-6-4-9(13)5-7-10/h4-7,11,14H,8H2,1-3H3
InChIKeyRUDQJJQJKCPRHF-UHFFFAOYSA-N
XLogP3.95
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.24
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(4-bromophenyl)sulfanyl-3,3-dimethylbutan-2-ol?
The IUPAC name of 1-(4-bromophenyl)sulfanyl-3,3-dimethylbutan-2-ol (CID 60728564) is 1-(4-bromophenyl)sulfanyl-3,3-dimethylbutan-2-ol.
What is the SMILES notation for 1-(4-bromophenyl)sulfanyl-3,3-dimethylbutan-2-ol?
The canonical SMILES for 1-(4-bromophenyl)sulfanyl-3,3-dimethylbutan-2-ol is CC(C)(C)C(O)CSc1ccc(Br)cc1.
What is the InChIKey of 1-(4-bromophenyl)sulfanyl-3,3-dimethylbutan-2-ol?
The InChIKey is RUDQJJQJKCPRHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17BrOS/c1-12(2,3)11(14)8-15-10-6-4-9(13)5-7-10/h4-7,11,14H,8H2,1-3H3.
What are the key properties of 1-(4-bromophenyl)sulfanyl-3,3-dimethylbutan-2-ol?
1-(4-bromophenyl)sulfanyl-3,3-dimethylbutan-2-ol has a molecular weight of 289.24 g/mol, XLogP of 3.95, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromophenyl)sulfanyl-3,3-dimethylbutan-2-ol is sourced from PubChem (CID 60728564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).