3-(2-hydroxyethyl)-5-(trifluoromethylsulfanyl)pentan-2-one

C8H13F3O2S — CID 103344030

IUPAC3-(2-hydroxyethyl)-5-(trifluoromethylsulfanyl)pentan-2-one
SMILESCC(=O)C(CCO)CCSC(F)(F)F
InChIInChI=1S/C8H13F3O2S/c1-6(13)7(2-4-12)3-5-14-8(9,10)11/h7,12H,2-5H2,1H3
InChIKeyVSAYKSWCYHDTDU-UHFFFAOYSA-N
MW230.25 g/mol
LogP2.22
Rot. Bonds6

About 3-(2-hydroxyethyl)-5-(trifluoromethylsulfanyl)pentan-2-one

3-(2-hydroxyethyl)-5-(trifluoromethylsulfanyl)pentan-2-one (PubChem CID 103344030) has the molecular formula C8H13F3O2S and a molecular weight of 230.25 g/mol. Its IUPAC name is 3-(2-hydroxyethyl)-5-(trifluoromethylsulfanyl)pentan-2-one.

Molecular Properties

Compound Name3-(2-hydroxyethyl)-5-(trifluoromethylsulfanyl)pentan-2-one
PubChem CID103344030
Molecular FormulaC8H13F3O2S
Molecular Weight230.25 g/mol
Exact Mass230.06
IUPAC Name3-(2-hydroxyethyl)-5-(trifluoromethylsulfanyl)pentan-2-one
SMILESCC(=O)C(CCO)CCSC(F)(F)F
InChIInChI=1S/C8H13F3O2S/c1-6(13)7(2-4-12)3-5-14-8(9,10)11/h7,12H,2-5H2,1H3
InChIKeyVSAYKSWCYHDTDU-UHFFFAOYSA-N
XLogP2.22
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.25
LogP ≤ 52.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(2-hydroxyethyl)-5-(trifluoromethylsulfanyl)pentan-2-one?
The IUPAC name of 3-(2-hydroxyethyl)-5-(trifluoromethylsulfanyl)pentan-2-one (CID 103344030) is 3-(2-hydroxyethyl)-5-(trifluoromethylsulfanyl)pentan-2-one.
What is the SMILES notation for 3-(2-hydroxyethyl)-5-(trifluoromethylsulfanyl)pentan-2-one?
The canonical SMILES for 3-(2-hydroxyethyl)-5-(trifluoromethylsulfanyl)pentan-2-one is CC(=O)C(CCO)CCSC(F)(F)F.
What is the InChIKey of 3-(2-hydroxyethyl)-5-(trifluoromethylsulfanyl)pentan-2-one?
The InChIKey is VSAYKSWCYHDTDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13F3O2S/c1-6(13)7(2-4-12)3-5-14-8(9,10)11/h7,12H,2-5H2,1H3.
What are the key properties of 3-(2-hydroxyethyl)-5-(trifluoromethylsulfanyl)pentan-2-one?
3-(2-hydroxyethyl)-5-(trifluoromethylsulfanyl)pentan-2-one has a molecular weight of 230.25 g/mol, XLogP of 2.22, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-hydroxyethyl)-5-(trifluoromethylsulfanyl)pentan-2-one is sourced from PubChem (CID 103344030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).