(4S)-5-methyl-2-sulfanyl-4-(trifluoromethyl)hexan-3-one

C8H13F3OS — CID 166781477

IUPAC(4S)-5-methyl-2-sulfanyl-4-(trifluoromethyl)hexan-3-one
SMILESCC(S)C(=O)[C@H](C(C)C)C(F)(F)F
InChIInChI=1S/C8H13F3OS/c1-4(2)6(8(9,10)11)7(12)5(3)13/h4-6,13H,1-3H3/t5?,6-/m0/s1
InChIKeyFQFWYVFTLRYCAM-GDVGLLTNSA-N
MW214.25 g/mol
LogP2.71
Rot. Bonds3

About (4S)-5-methyl-2-sulfanyl-4-(trifluoromethyl)hexan-3-one

(4S)-5-methyl-2-sulfanyl-4-(trifluoromethyl)hexan-3-one (PubChem CID 166781477) has the molecular formula C8H13F3OS and a molecular weight of 214.25 g/mol. Its IUPAC name is (4S)-5-methyl-2-sulfanyl-4-(trifluoromethyl)hexan-3-one.

Molecular Properties

Compound Name(4S)-5-methyl-2-sulfanyl-4-(trifluoromethyl)hexan-3-one
PubChem CID166781477
Molecular FormulaC8H13F3OS
Molecular Weight214.25 g/mol
Exact Mass214.06
IUPAC Name(4S)-5-methyl-2-sulfanyl-4-(trifluoromethyl)hexan-3-one
SMILESCC(S)C(=O)[C@H](C(C)C)C(F)(F)F
InChIInChI=1S/C8H13F3OS/c1-4(2)6(8(9,10)11)7(12)5(3)13/h4-6,13H,1-3H3/t5?,6-/m0/s1
InChIKeyFQFWYVFTLRYCAM-GDVGLLTNSA-N
XLogP2.71
TPSA17.07 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.25
LogP ≤ 52.71
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

2,5-dimethyl-4-(trifluoromethyl)hexan-3-one
CID 157057366
1,1,1-trifluoro-2,2-dimethyl-4-sulfanylpentan-3-one
CID 130457072
3-amino-2-(trifluoromethyl)butanamide;hydrochloride
CID 174921174
3-methyl-2-(trifluoromethyl)pentanoic acid
CID 23571813
ethane;1,1,1-trifluoro-2-methylpropane
CID 155727070
5,5-dimethyl-4-propan-2-ylhexan-3-one
CID 58124172
(2R)-2-sulfanylpropanoate
CID 7057984
tert-butyl acetate;2,2-difluoropropane;2-methylpropane
CID 158638255
2,2,2-trifluoro-N-(1-sulfanylethyl)acetamide
CID 141004071
antimony(3+);tris(2-sulfanylpropanoate)
CID 23452047
methane;2-sulfanylpropanoate
CID 158507448
(3R)-4-methyl-3-(trifluoromethyl)pentanoic acid
CID 95022408

Frequently Asked Questions

What is the IUPAC name of (4S)-5-methyl-2-sulfanyl-4-(trifluoromethyl)hexan-3-one?
The IUPAC name of (4S)-5-methyl-2-sulfanyl-4-(trifluoromethyl)hexan-3-one (CID 166781477) is (4S)-5-methyl-2-sulfanyl-4-(trifluoromethyl)hexan-3-one.
What is the SMILES notation for (4S)-5-methyl-2-sulfanyl-4-(trifluoromethyl)hexan-3-one?
The canonical SMILES for (4S)-5-methyl-2-sulfanyl-4-(trifluoromethyl)hexan-3-one is CC(S)C(=O)[C@H](C(C)C)C(F)(F)F.
What is the InChIKey of (4S)-5-methyl-2-sulfanyl-4-(trifluoromethyl)hexan-3-one?
The InChIKey is FQFWYVFTLRYCAM-GDVGLLTNSA-N. The full InChI is InChI=1S/C8H13F3OS/c1-4(2)6(8(9,10)11)7(12)5(3)13/h4-6,13H,1-3H3/t5?,6-/m0/s1.
What are the key properties of (4S)-5-methyl-2-sulfanyl-4-(trifluoromethyl)hexan-3-one?
(4S)-5-methyl-2-sulfanyl-4-(trifluoromethyl)hexan-3-one has a molecular weight of 214.25 g/mol, XLogP of 2.71, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-5-methyl-2-sulfanyl-4-(trifluoromethyl)hexan-3-one is sourced from PubChem (CID 166781477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).