1-(4-chlorophenyl)sulfanyl-1-fluoro-3,3-dimethylbutan-2-one

C12H14ClFOS — CID 12007560

IUPAC1-(4-chlorophenyl)sulfanyl-1-fluoro-3,3-dimethylbutan-2-one
SMILESCC(C)(C)C(=O)C(F)Sc1ccc(Cl)cc1
InChIInChI=1S/C12H14ClFOS/c1-12(2,3)10(15)11(14)16-9-6-4-8(13)5-7-9/h4-7,11H,1-3H3
InChIKeyPZNHWOSHVKVLMB-UHFFFAOYSA-N
MW260.76 g/mol
LogP4.34
Rot. Bonds3

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

1-(4-chlorophenyl)sulfanyl-1-fluoro-3,3-dimethylbutan-2-one (PubChem CID 12007560) has the molecular formula C12H14ClFOS and a molecular weight of 260.76 g/mol. Its IUPAC name is 1-(4-chlorophenyl)sulfanyl-1-fluoro-3,3-dimethylbutan-2-one.

Molecular Properties

Compound Name1-(4-chlorophenyl)sulfanyl-1-fluoro-3,3-dimethylbutan-2-one
PubChem CID12007560
Molecular FormulaC12H14ClFOS
Molecular Weight260.76 g/mol
Exact Mass260.04
IUPAC Name1-(4-chlorophenyl)sulfanyl-1-fluoro-3,3-dimethylbutan-2-one
SMILESCC(C)(C)C(=O)C(F)Sc1ccc(Cl)cc1
InChIInChI=1S/C12H14ClFOS/c1-12(2,3)10(15)11(14)16-9-6-4-8(13)5-7-9/h4-7,11H,1-3H3
InChIKeyPZNHWOSHVKVLMB-UHFFFAOYSA-N
XLogP4.34
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.76
LogP ≤ 54.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenyl)sulfanyl-1-fluoro-3,3-dimethylbutan-2-one?
The IUPAC name of 1-(4-chlorophenyl)sulfanyl-1-fluoro-3,3-dimethylbutan-2-one (CID 12007560) is 1-(4-chlorophenyl)sulfanyl-1-fluoro-3,3-dimethylbutan-2-one.
What is the SMILES notation for 1-(4-chlorophenyl)sulfanyl-1-fluoro-3,3-dimethylbutan-2-one?
The canonical SMILES for 1-(4-chlorophenyl)sulfanyl-1-fluoro-3,3-dimethylbutan-2-one is CC(C)(C)C(=O)C(F)Sc1ccc(Cl)cc1.
What is the InChIKey of 1-(4-chlorophenyl)sulfanyl-1-fluoro-3,3-dimethylbutan-2-one?
The InChIKey is PZNHWOSHVKVLMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14ClFOS/c1-12(2,3)10(15)11(14)16-9-6-4-8(13)5-7-9/h4-7,11H,1-3H3.
What are the key properties of 1-(4-chlorophenyl)sulfanyl-1-fluoro-3,3-dimethylbutan-2-one?
1-(4-chlorophenyl)sulfanyl-1-fluoro-3,3-dimethylbutan-2-one has a molecular weight of 260.76 g/mol, XLogP of 4.34, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenyl)sulfanyl-1-fluoro-3,3-dimethylbutan-2-one is sourced from PubChem (CID 12007560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).