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

C12H13ClF2OS — CID 12007561

IUPAC1-(4-chlorophenyl)sulfanyl-1,1-difluoro-3,3-dimethylbutan-2-one
SMILESCC(C)(C)C(=O)C(F)(F)Sc1ccc(Cl)cc1
InChIInChI=1S/C12H13ClF2OS/c1-11(2,3)10(16)12(14,15)17-9-6-4-8(13)5-7-9/h4-7H,1-3H3
InChIKeyYSBDTOQYUKUNRK-UHFFFAOYSA-N
MW278.75 g/mol
LogP4.64
Rot. Bonds3

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

1-(4-chlorophenyl)sulfanyl-1,1-difluoro-3,3-dimethylbutan-2-one (PubChem CID 12007561) has the molecular formula C12H13ClF2OS and a molecular weight of 278.75 g/mol. Its IUPAC name is 1-(4-chlorophenyl)sulfanyl-1,1-difluoro-3,3-dimethylbutan-2-one.

Molecular Properties

Compound Name1-(4-chlorophenyl)sulfanyl-1,1-difluoro-3,3-dimethylbutan-2-one
PubChem CID12007561
Molecular FormulaC12H13ClF2OS
Molecular Weight278.75 g/mol
Exact Mass278.03
IUPAC Name1-(4-chlorophenyl)sulfanyl-1,1-difluoro-3,3-dimethylbutan-2-one
SMILESCC(C)(C)C(=O)C(F)(F)Sc1ccc(Cl)cc1
InChIInChI=1S/C12H13ClF2OS/c1-11(2,3)10(16)12(14,15)17-9-6-4-8(13)5-7-9/h4-7H,1-3H3
InChIKeyYSBDTOQYUKUNRK-UHFFFAOYSA-N
XLogP4.64
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.75
LogP ≤ 54.64
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-1,1-difluoro-3,3-dimethylbutan-2-one?
The IUPAC name of 1-(4-chlorophenyl)sulfanyl-1,1-difluoro-3,3-dimethylbutan-2-one (CID 12007561) is 1-(4-chlorophenyl)sulfanyl-1,1-difluoro-3,3-dimethylbutan-2-one.
What is the SMILES notation for 1-(4-chlorophenyl)sulfanyl-1,1-difluoro-3,3-dimethylbutan-2-one?
The canonical SMILES for 1-(4-chlorophenyl)sulfanyl-1,1-difluoro-3,3-dimethylbutan-2-one is CC(C)(C)C(=O)C(F)(F)Sc1ccc(Cl)cc1.
What is the InChIKey of 1-(4-chlorophenyl)sulfanyl-1,1-difluoro-3,3-dimethylbutan-2-one?
The InChIKey is YSBDTOQYUKUNRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClF2OS/c1-11(2,3)10(16)12(14,15)17-9-6-4-8(13)5-7-9/h4-7H,1-3H3.
What are the key properties of 1-(4-chlorophenyl)sulfanyl-1,1-difluoro-3,3-dimethylbutan-2-one?
1-(4-chlorophenyl)sulfanyl-1,1-difluoro-3,3-dimethylbutan-2-one has a molecular weight of 278.75 g/mol, XLogP of 4.64, 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-1,1-difluoro-3,3-dimethylbutan-2-one is sourced from PubChem (CID 12007561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).