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

C12H15BrOS — CID 2632795

IUPAC1-(4-bromophenyl)sulfanyl-3,3-dimethylbutan-2-one
SMILESCC(C)(C)C(=O)CSc1ccc(Br)cc1
InChIInChI=1S/C12H15BrOS/c1-12(2,3)11(14)8-15-10-6-4-9(13)5-7-10/h4-7H,8H2,1-3H3
InChIKeyRCTMFPFMPPDGEY-UHFFFAOYSA-N
MW287.22 g/mol
LogP4.16
Rot. Bonds3

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

1-(4-bromophenyl)sulfanyl-3,3-dimethylbutan-2-one (PubChem CID 2632795) has the molecular formula C12H15BrOS and a molecular weight of 287.22 g/mol. Its IUPAC name is 1-(4-bromophenyl)sulfanyl-3,3-dimethylbutan-2-one.

Molecular Properties

Compound Name1-(4-bromophenyl)sulfanyl-3,3-dimethylbutan-2-one
PubChem CID2632795
Molecular FormulaC12H15BrOS
Molecular Weight287.22 g/mol
Exact Mass286.00
IUPAC Name1-(4-bromophenyl)sulfanyl-3,3-dimethylbutan-2-one
SMILESCC(C)(C)C(=O)CSc1ccc(Br)cc1
InChIInChI=1S/C12H15BrOS/c1-12(2,3)11(14)8-15-10-6-4-9(13)5-7-10/h4-7H,8H2,1-3H3
InChIKeyRCTMFPFMPPDGEY-UHFFFAOYSA-N
XLogP4.16
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.22
LogP ≤ 54.16
H-Bond Donors ≤ 50
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-one?
The IUPAC name of 1-(4-bromophenyl)sulfanyl-3,3-dimethylbutan-2-one (CID 2632795) is 1-(4-bromophenyl)sulfanyl-3,3-dimethylbutan-2-one.
What is the SMILES notation for 1-(4-bromophenyl)sulfanyl-3,3-dimethylbutan-2-one?
The canonical SMILES for 1-(4-bromophenyl)sulfanyl-3,3-dimethylbutan-2-one is CC(C)(C)C(=O)CSc1ccc(Br)cc1.
What is the InChIKey of 1-(4-bromophenyl)sulfanyl-3,3-dimethylbutan-2-one?
The InChIKey is RCTMFPFMPPDGEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15BrOS/c1-12(2,3)11(14)8-15-10-6-4-9(13)5-7-10/h4-7H,8H2,1-3H3.
What are the key properties of 1-(4-bromophenyl)sulfanyl-3,3-dimethylbutan-2-one?
1-(4-bromophenyl)sulfanyl-3,3-dimethylbutan-2-one has a molecular weight of 287.22 g/mol, XLogP of 4.16, 3 rotatable bonds, 0 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-one is sourced from PubChem (CID 2632795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).