1,1,1-trifluoro-2,2-dimethyl-4-sulfanylpentan-3-one

C7H11F3OS — CID 130457072

IUPAC1,1,1-trifluoro-2,2-dimethyl-4-sulfanylpentan-3-one
SMILESCC(S)C(=O)C(C)(C)C(F)(F)F
InChIInChI=1S/C7H11F3OS/c1-4(12)5(11)6(2,3)7(8,9)10/h4,12H,1-3H3
InChIKeyFJNZTXLJBJPBTP-UHFFFAOYSA-N
MW200.22 g/mol
LogP2.46
Rot. Bonds2

About 1,1,1-trifluoro-2,2-dimethyl-4-sulfanylpentan-3-one

1,1,1-trifluoro-2,2-dimethyl-4-sulfanylpentan-3-one (PubChem CID 130457072) has the molecular formula C7H11F3OS and a molecular weight of 200.22 g/mol. Its IUPAC name is 1,1,1-trifluoro-2,2-dimethyl-4-sulfanylpentan-3-one.

Molecular Properties

Compound Name1,1,1-trifluoro-2,2-dimethyl-4-sulfanylpentan-3-one
PubChem CID130457072
Molecular FormulaC7H11F3OS
Molecular Weight200.22 g/mol
Exact Mass200.05
IUPAC Name1,1,1-trifluoro-2,2-dimethyl-4-sulfanylpentan-3-one
SMILESCC(S)C(=O)C(C)(C)C(F)(F)F
InChIInChI=1S/C7H11F3OS/c1-4(12)5(11)6(2,3)7(8,9)10/h4,12H,1-3H3
InChIKeyFJNZTXLJBJPBTP-UHFFFAOYSA-N
XLogP2.46
TPSA17.07 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.22
LogP ≤ 52.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

[(2R)-3,3-dimethylbutan-2-yl] 3,3,3-trifluoro-2-methyl-2-(trifluoromethyl)propanoate
CID 163136848
3,3,3-trifluoro-2,2-dimethyl-N-(2-methylpropyl)propanamide
CID 164555722
(4S)-5-methyl-2-sulfanyl-4-(trifluoromethyl)hexan-3-one
CID 166781477
3,3,3-trifluoro-2-methyl-2-(trifluoromethyl)propanoic acid
CID 2736186
2,4,4,5,5-pentamethylhexan-3-one
CID 12642535
(2R)-2-sulfanylpropanoate
CID 7057984
2,2,2-trifluoro-N-(1-sulfanylethyl)acetamide
CID 141004071
(E)-1,1,1-trifluoro-2,2-dimethylhex-4-en-3-one
CID 59951353
sodium;hydride;3,3,3-trifluoro-2-methyl-2-(trifluoromethyl)propanoic acid
CID 173413742
carbamic acid;2,2-difluoro-3-methylbutane
CID 161455862
2,2-dimethyl-3-sulfanylbutanoic acid
CID 87558354
methane;2-sulfanylpropanoate
CID 158507448

Frequently Asked Questions

What is the IUPAC name of 1,1,1-trifluoro-2,2-dimethyl-4-sulfanylpentan-3-one?
The IUPAC name of 1,1,1-trifluoro-2,2-dimethyl-4-sulfanylpentan-3-one (CID 130457072) is 1,1,1-trifluoro-2,2-dimethyl-4-sulfanylpentan-3-one.
What is the SMILES notation for 1,1,1-trifluoro-2,2-dimethyl-4-sulfanylpentan-3-one?
The canonical SMILES for 1,1,1-trifluoro-2,2-dimethyl-4-sulfanylpentan-3-one is CC(S)C(=O)C(C)(C)C(F)(F)F.
What is the InChIKey of 1,1,1-trifluoro-2,2-dimethyl-4-sulfanylpentan-3-one?
The InChIKey is FJNZTXLJBJPBTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11F3OS/c1-4(12)5(11)6(2,3)7(8,9)10/h4,12H,1-3H3.
What are the key properties of 1,1,1-trifluoro-2,2-dimethyl-4-sulfanylpentan-3-one?
1,1,1-trifluoro-2,2-dimethyl-4-sulfanylpentan-3-one has a molecular weight of 200.22 g/mol, XLogP of 2.46, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1-trifluoro-2,2-dimethyl-4-sulfanylpentan-3-one is sourced from PubChem (CID 130457072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).