2-(thian-4-yl)ethyl 3,3,3-trifluoro-2-(trifluoromethyl)propanoate

C11H14F6O2S — CID 163554380

IUPAC2-(thian-4-yl)ethyl 3,3,3-trifluoro-2-(trifluoromethyl)propanoate
SMILESO=C(OCCC1CCSCC1)C(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C11H14F6O2S/c12-10(13,14)8(11(15,16)17)9(18)19-4-1-7-2-5-20-6-3-7/h7-8H,1-6H2
InChIKeyPRTUJVKQAWLNEE-UHFFFAOYSA-N
MW324.29 g/mol
LogP3.80
Rot. Bonds4

About 2-(thian-4-yl)ethyl 3,3,3-trifluoro-2-(trifluoromethyl)propanoate

2-(thian-4-yl)ethyl 3,3,3-trifluoro-2-(trifluoromethyl)propanoate (PubChem CID 163554380) has the molecular formula C11H14F6O2S and a molecular weight of 324.29 g/mol. Its IUPAC name is 2-(thian-4-yl)ethyl 3,3,3-trifluoro-2-(trifluoromethyl)propanoate.

Molecular Properties

Compound Name2-(thian-4-yl)ethyl 3,3,3-trifluoro-2-(trifluoromethyl)propanoate
PubChem CID163554380
Molecular FormulaC11H14F6O2S
Molecular Weight324.29 g/mol
Exact Mass324.06
IUPAC Name2-(thian-4-yl)ethyl 3,3,3-trifluoro-2-(trifluoromethyl)propanoate
SMILESO=C(OCCC1CCSCC1)C(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C11H14F6O2S/c12-10(13,14)8(11(15,16)17)9(18)19-4-1-7-2-5-20-6-3-7/h7-8H,1-6H2
InChIKeyPRTUJVKQAWLNEE-UHFFFAOYSA-N
XLogP3.80
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.29
LogP ≤ 53.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

3-(Ethylthiocarbonyl)-4,4,5,5,5-pentafluoropentanoic acid ethyl ester
CID 101355877
2-Methylpropyl 3-methyl-2-(4,4,5,5-tetrafluoropentylsulfanyl)butanoate
CID 87339889
Butyl 3-methyl-2-(4,4,5,5,5-pentafluoropentylsulfanyl)butanoate
CID 87340546
Propyl 3-methyl-2-(4,4,5,5,5-pentafluoropentylsulfanyl)butanoate
CID 87340898
Ethyl 3-methyl-2-(4,4,5,5-tetrafluoropentylsulfanyl)butanoate
CID 87340931
2-Methylpropyl 3-methyl-2-(4,4,5,5,5-pentafluoropentylsulfanyl)butanoate
CID 87340992
Butyl 3-methyl-2-(4,4,5,5-tetrafluoropentylsulfanyl)butanoate
CID 87341215
Ethyl 3-methyl-2-(4,4,5,5,5-pentafluoropentylsulfanyl)butanoate
CID 87341760
Propyl 3-methyl-2-(4,4,5,5-tetrafluoropentylsulfanyl)butanoate
CID 87342269
2-Methylpropyl 2-methyl-2-(4,4,5,5,5-pentafluoropentylsulfanyl)butanoate
CID 141284948
3,3,3-Trifluoro-2-(oxan-4-ylsulfanylmethyl)propanoic acid
CID 80997279
Methyl 2,2-difluoro-2-(thian-4-yl)acetate
CID 105464004

Frequently Asked Questions

What is the IUPAC name of 2-(thian-4-yl)ethyl 3,3,3-trifluoro-2-(trifluoromethyl)propanoate?
The IUPAC name of 2-(thian-4-yl)ethyl 3,3,3-trifluoro-2-(trifluoromethyl)propanoate (CID 163554380) is 2-(thian-4-yl)ethyl 3,3,3-trifluoro-2-(trifluoromethyl)propanoate.
What is the SMILES notation for 2-(thian-4-yl)ethyl 3,3,3-trifluoro-2-(trifluoromethyl)propanoate?
The canonical SMILES for 2-(thian-4-yl)ethyl 3,3,3-trifluoro-2-(trifluoromethyl)propanoate is O=C(OCCC1CCSCC1)C(C(F)(F)F)C(F)(F)F.
What is the InChIKey of 2-(thian-4-yl)ethyl 3,3,3-trifluoro-2-(trifluoromethyl)propanoate?
The InChIKey is PRTUJVKQAWLNEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14F6O2S/c12-10(13,14)8(11(15,16)17)9(18)19-4-1-7-2-5-20-6-3-7/h7-8H,1-6H2.
What are the key properties of 2-(thian-4-yl)ethyl 3,3,3-trifluoro-2-(trifluoromethyl)propanoate?
2-(thian-4-yl)ethyl 3,3,3-trifluoro-2-(trifluoromethyl)propanoate has a molecular weight of 324.29 g/mol, XLogP of 3.80, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(thian-4-yl)ethyl 3,3,3-trifluoro-2-(trifluoromethyl)propanoate is sourced from PubChem (CID 163554380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).