4-[5,5,5-trifluoro-2-(trifluoromethyl)pentyl]sulfanylbutan-2-one

C10H14F6OS — CID 135195320

IUPAC4-[5,5,5-trifluoro-2-(trifluoromethyl)pentyl]sulfanylbutan-2-one
SMILESCC(=O)CCSCC(CCC(F)(F)F)C(F)(F)F
InChIInChI=1S/C10H14F6OS/c1-7(17)3-5-18-6-8(10(14,15)16)2-4-9(11,12)13/h8H,2-6H2,1H3
InChIKeySIZKYHSRGCUGOC-UHFFFAOYSA-N
MW296.28 g/mol
LogP4.22
Rot. Bonds7

About 4-[5,5,5-trifluoro-2-(trifluoromethyl)pentyl]sulfanylbutan-2-one

4-[5,5,5-trifluoro-2-(trifluoromethyl)pentyl]sulfanylbutan-2-one (PubChem CID 135195320) has the molecular formula C10H14F6OS and a molecular weight of 296.28 g/mol. Its IUPAC name is 4-[5,5,5-trifluoro-2-(trifluoromethyl)pentyl]sulfanylbutan-2-one.

Molecular Properties

Compound Name4-[5,5,5-trifluoro-2-(trifluoromethyl)pentyl]sulfanylbutan-2-one
PubChem CID135195320
Molecular FormulaC10H14F6OS
Molecular Weight296.28 g/mol
Exact Mass296.07
IUPAC Name4-[5,5,5-trifluoro-2-(trifluoromethyl)pentyl]sulfanylbutan-2-one
SMILESCC(=O)CCSCC(CCC(F)(F)F)C(F)(F)F
InChIInChI=1S/C10H14F6OS/c1-7(17)3-5-18-6-8(10(14,15)16)2-4-9(11,12)13/h8H,2-6H2,1H3
InChIKeySIZKYHSRGCUGOC-UHFFFAOYSA-N
XLogP4.22
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.28
LogP ≤ 54.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[5,5,5-trifluoro-2-(trifluoromethyl)pentyl]sulfanylbutan-2-one?
The IUPAC name of 4-[5,5,5-trifluoro-2-(trifluoromethyl)pentyl]sulfanylbutan-2-one (CID 135195320) is 4-[5,5,5-trifluoro-2-(trifluoromethyl)pentyl]sulfanylbutan-2-one.
What is the SMILES notation for 4-[5,5,5-trifluoro-2-(trifluoromethyl)pentyl]sulfanylbutan-2-one?
The canonical SMILES for 4-[5,5,5-trifluoro-2-(trifluoromethyl)pentyl]sulfanylbutan-2-one is CC(=O)CCSCC(CCC(F)(F)F)C(F)(F)F.
What is the InChIKey of 4-[5,5,5-trifluoro-2-(trifluoromethyl)pentyl]sulfanylbutan-2-one?
The InChIKey is SIZKYHSRGCUGOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14F6OS/c1-7(17)3-5-18-6-8(10(14,15)16)2-4-9(11,12)13/h8H,2-6H2,1H3.
What are the key properties of 4-[5,5,5-trifluoro-2-(trifluoromethyl)pentyl]sulfanylbutan-2-one?
4-[5,5,5-trifluoro-2-(trifluoromethyl)pentyl]sulfanylbutan-2-one has a molecular weight of 296.28 g/mol, XLogP of 4.22, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5,5,5-trifluoro-2-(trifluoromethyl)pentyl]sulfanylbutan-2-one is sourced from PubChem (CID 135195320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).