1-(2,5-difluorophenyl)sulfinyl-3-methylbutan-2-one

C11H12F2O2S — CID 79392957

IUPAC1-(2,5-difluorophenyl)sulfinyl-3-methylbutan-2-one
SMILESCC(C)C(=O)CS(=O)c1cc(F)ccc1F
InChIInChI=1S/C11H12F2O2S/c1-7(2)10(14)6-16(15)11-5-8(12)3-4-9(11)13/h3-5,7H,6H2,1-2H3
InChIKeyKSPWVVIDAITRDM-UHFFFAOYSA-N
MW246.28 g/mol
LogP2.30
Rot. Bonds4

About 1-(2,5-difluorophenyl)sulfinyl-3-methylbutan-2-one

1-(2,5-difluorophenyl)sulfinyl-3-methylbutan-2-one (PubChem CID 79392957) has the molecular formula C11H12F2O2S and a molecular weight of 246.28 g/mol. Its IUPAC name is 1-(2,5-difluorophenyl)sulfinyl-3-methylbutan-2-one.

Molecular Properties

Compound Name1-(2,5-difluorophenyl)sulfinyl-3-methylbutan-2-one
PubChem CID79392957
Molecular FormulaC11H12F2O2S
Molecular Weight246.28 g/mol
Exact Mass246.05
IUPAC Name1-(2,5-difluorophenyl)sulfinyl-3-methylbutan-2-one
SMILESCC(C)C(=O)CS(=O)c1cc(F)ccc1F
InChIInChI=1S/C11H12F2O2S/c1-7(2)10(14)6-16(15)11-5-8(12)3-4-9(11)13/h3-5,7H,6H2,1-2H3
InChIKeyKSPWVVIDAITRDM-UHFFFAOYSA-N
XLogP2.30
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.28
LogP ≤ 52.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1-(2,5-difluorophenyl)sulfinylpentan-2-one
CID 64638329
2-(2,5-difluorophenyl)sulfinyl-1-(4-ethylphenyl)ethanone
CID 64640534
1-(2,5-dichlorophenyl)-2-(2,5-difluorophenyl)sulfinylethanone
CID 64641141
N-(3-aminopropyl)-2-(2,5-difluorophenyl)sulfinyl-N-methylacetamide
CID 81328265
2-(2,5-difluorophenyl)sulfinyl-1-(2-methoxyphenyl)ethanone
CID 64638325
1-(2,4-difluorophenyl)sulfinylpropan-2-one
CID 64641314
2-(2,5-difluorophenyl)sulfinylacetaldehyde
CID 66223483
1-(2,5-difluorophenyl)sulfinylpentan-2-amine
CID 64651062
5-(2,5-difluorophenyl)sulfinylpentanoic acid
CID 61303969
1-(2,5-difluorophenyl)sulfinyl-N-methylbutan-2-amine
CID 64652274
6-[(2,5-difluorophenyl)sulfinylmethyl]pyridine-2-carboxylic acid
CID 106905200
1-(2,5-difluorophenyl)-2-(2-methylphenyl)sulfinylethanone
CID 64638732

Frequently Asked Questions

What is the IUPAC name of 1-(2,5-difluorophenyl)sulfinyl-3-methylbutan-2-one?
The IUPAC name of 1-(2,5-difluorophenyl)sulfinyl-3-methylbutan-2-one (CID 79392957) is 1-(2,5-difluorophenyl)sulfinyl-3-methylbutan-2-one.
What is the SMILES notation for 1-(2,5-difluorophenyl)sulfinyl-3-methylbutan-2-one?
The canonical SMILES for 1-(2,5-difluorophenyl)sulfinyl-3-methylbutan-2-one is CC(C)C(=O)CS(=O)c1cc(F)ccc1F.
What is the InChIKey of 1-(2,5-difluorophenyl)sulfinyl-3-methylbutan-2-one?
The InChIKey is KSPWVVIDAITRDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12F2O2S/c1-7(2)10(14)6-16(15)11-5-8(12)3-4-9(11)13/h3-5,7H,6H2,1-2H3.
What are the key properties of 1-(2,5-difluorophenyl)sulfinyl-3-methylbutan-2-one?
1-(2,5-difluorophenyl)sulfinyl-3-methylbutan-2-one has a molecular weight of 246.28 g/mol, XLogP of 2.30, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,5-difluorophenyl)sulfinyl-3-methylbutan-2-one is sourced from PubChem (CID 79392957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).