4-[(2R)-3-(trifluoromethyl)pentan-2-yl]sulfanylbutan-2-one

C10H17F3OS — CID 162593854

IUPAC4-[(2R)-3-(trifluoromethyl)pentan-2-yl]sulfanylbutan-2-one
SMILESCCC([C@@H](C)SCCC(C)=O)C(F)(F)F
InChIInChI=1S/C10H17F3OS/c1-4-9(10(11,12)13)8(3)15-6-5-7(2)14/h8-9H,4-6H2,1-3H3/t8-,9?/m1/s1
InChIKeyJKLJYKXMFTVDST-VEDVMXKPSA-N
MW242.31 g/mol
LogP3.68
Rot. Bonds6

About 4-[(2R)-3-(trifluoromethyl)pentan-2-yl]sulfanylbutan-2-one

4-[(2R)-3-(trifluoromethyl)pentan-2-yl]sulfanylbutan-2-one (PubChem CID 162593854) has the molecular formula C10H17F3OS and a molecular weight of 242.31 g/mol. Its IUPAC name is 4-[(2R)-3-(trifluoromethyl)pentan-2-yl]sulfanylbutan-2-one.

Molecular Properties

Compound Name4-[(2R)-3-(trifluoromethyl)pentan-2-yl]sulfanylbutan-2-one
PubChem CID162593854
Molecular FormulaC10H17F3OS
Molecular Weight242.31 g/mol
Exact Mass242.10
IUPAC Name4-[(2R)-3-(trifluoromethyl)pentan-2-yl]sulfanylbutan-2-one
SMILESCCC([C@@H](C)SCCC(C)=O)C(F)(F)F
InChIInChI=1S/C10H17F3OS/c1-4-9(10(11,12)13)8(3)15-6-5-7(2)14/h8-9H,4-6H2,1-3H3/t8-,9?/m1/s1
InChIKeyJKLJYKXMFTVDST-VEDVMXKPSA-N
XLogP3.68
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.31
LogP ≤ 53.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-[(2R)-3-(trifluoromethyl)pentan-2-yl]sulfanylbutan-2-one?
The IUPAC name of 4-[(2R)-3-(trifluoromethyl)pentan-2-yl]sulfanylbutan-2-one (CID 162593854) is 4-[(2R)-3-(trifluoromethyl)pentan-2-yl]sulfanylbutan-2-one.
What is the SMILES notation for 4-[(2R)-3-(trifluoromethyl)pentan-2-yl]sulfanylbutan-2-one?
The canonical SMILES for 4-[(2R)-3-(trifluoromethyl)pentan-2-yl]sulfanylbutan-2-one is CCC([C@@H](C)SCCC(C)=O)C(F)(F)F.
What is the InChIKey of 4-[(2R)-3-(trifluoromethyl)pentan-2-yl]sulfanylbutan-2-one?
The InChIKey is JKLJYKXMFTVDST-VEDVMXKPSA-N. The full InChI is InChI=1S/C10H17F3OS/c1-4-9(10(11,12)13)8(3)15-6-5-7(2)14/h8-9H,4-6H2,1-3H3/t8-,9?/m1/s1.
What are the key properties of 4-[(2R)-3-(trifluoromethyl)pentan-2-yl]sulfanylbutan-2-one?
4-[(2R)-3-(trifluoromethyl)pentan-2-yl]sulfanylbutan-2-one has a molecular weight of 242.31 g/mol, XLogP of 3.68, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2R)-3-(trifluoromethyl)pentan-2-yl]sulfanylbutan-2-one is sourced from PubChem (CID 162593854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).