2-(trifluoromethyl)-1,3-oxathiolan-5-one

C4H3F3O2S — CID 4961756

IUPAC2-(trifluoromethyl)-1,3-oxathiolan-5-one
SMILESO=C1CSC(C(F)(F)F)O1
InChIInChI=1S/C4H3F3O2S/c5-4(6,7)3-9-2(8)1-10-3/h3H,1H2
InChIKeyBYWPRQGFDWGIGV-UHFFFAOYSA-N
MW172.13 g/mol
LogP1.16
Rot. Bonds

About 2-(trifluoromethyl)-1,3-oxathiolan-5-one

2-(trifluoromethyl)-1,3-oxathiolan-5-one (PubChem CID 4961756) has the molecular formula C4H3F3O2S and a molecular weight of 172.13 g/mol. Its IUPAC name is 2-(trifluoromethyl)-1,3-oxathiolan-5-one.

Molecular Properties

Compound Name2-(trifluoromethyl)-1,3-oxathiolan-5-one
PubChem CID4961756
Molecular FormulaC4H3F3O2S
Molecular Weight172.13 g/mol
Exact Mass171.98
IUPAC Name2-(trifluoromethyl)-1,3-oxathiolan-5-one
SMILESO=C1CSC(C(F)(F)F)O1
InChIInChI=1S/C4H3F3O2S/c5-4(6,7)3-9-2(8)1-10-3/h3H,1H2
InChIKeyBYWPRQGFDWGIGV-UHFFFAOYSA-N
XLogP1.16
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.13
LogP ≤ 51.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

Trifluoromethylsulfanyl-acetic acid ethyl ester
CID 11298400
Ethyl 2-(2,2,2-trifluoroacetyl)sulfanylacetate
CID 10536665
2,2-Bis(trifluoromethyl)-1,3-oxathiolan-5-one
CID 85853688
4-Methyl-2-trifluoromethyl-1,3-oxathiolan-5-one
CID 129799655
2-(Trifluoromethylsulfanyl)ethyl acetate
CID 17548526
Ethyl 2-(Ethylthio)-2,2-Difluoroacetate
CID 21999459
2-Methylsulfanylethyl 2,2,2-trifluoroacetate
CID 88142378
Thiolan-2-yl 2,2,2-trifluoroacetate
CID 175285422
Thiolan-3-yl 2,2,2-trifluoroacetate
CID 175769723
2-(1,1,2,2,2-Pentafluoroethylsulfanyl)ethyl acetate
CID 2330179
(2S)-2-(trifluoromethyl)-1,3-oxathiolan-5-one
CID 7128612
(2R)-2-(trifluoromethyl)-1,3-oxathiolan-5-one
CID 7128613

Frequently Asked Questions

What is the IUPAC name of 2-(trifluoromethyl)-1,3-oxathiolan-5-one?
The IUPAC name of 2-(trifluoromethyl)-1,3-oxathiolan-5-one (CID 4961756) is 2-(trifluoromethyl)-1,3-oxathiolan-5-one.
What is the SMILES notation for 2-(trifluoromethyl)-1,3-oxathiolan-5-one?
The canonical SMILES for 2-(trifluoromethyl)-1,3-oxathiolan-5-one is O=C1CSC(C(F)(F)F)O1.
What is the InChIKey of 2-(trifluoromethyl)-1,3-oxathiolan-5-one?
The InChIKey is BYWPRQGFDWGIGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H3F3O2S/c5-4(6,7)3-9-2(8)1-10-3/h3H,1H2.
What are the key properties of 2-(trifluoromethyl)-1,3-oxathiolan-5-one?
2-(trifluoromethyl)-1,3-oxathiolan-5-one has a molecular weight of 172.13 g/mol, XLogP of 1.16, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(trifluoromethyl)-1,3-oxathiolan-5-one is sourced from PubChem (CID 4961756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).