2-(trifluoromethyl)thiolane-2-carboxylic acid

C6H7F3O2S — CID 177001668

IUPAC2-(trifluoromethyl)thiolane-2-carboxylic acid
SMILESO=C(O)C1(C(F)(F)F)CCCS1
InChIInChI=1S/C6H7F3O2S/c7-6(8,9)5(4(10)11)2-1-3-12-5/h1-3H2,(H,10,11)
InChIKeyHAARHTMCLZVNRV-UHFFFAOYSA-N
MW200.18 g/mol
LogP1.90
Rot. Bonds1

About 2-(trifluoromethyl)thiolane-2-carboxylic acid

2-(trifluoromethyl)thiolane-2-carboxylic acid (PubChem CID 177001668) has the molecular formula C6H7F3O2S and a molecular weight of 200.18 g/mol. Its IUPAC name is 2-(trifluoromethyl)thiolane-2-carboxylic acid.

Molecular Properties

Compound Name2-(trifluoromethyl)thiolane-2-carboxylic acid
PubChem CID177001668
Molecular FormulaC6H7F3O2S
Molecular Weight200.18 g/mol
Exact Mass200.01
IUPAC Name2-(trifluoromethyl)thiolane-2-carboxylic acid
SMILESO=C(O)C1(C(F)(F)F)CCCS1
InChIInChI=1S/C6H7F3O2S/c7-6(8,9)5(4(10)11)2-1-3-12-5/h1-3H2,(H,10,11)
InChIKeyHAARHTMCLZVNRV-UHFFFAOYSA-N
XLogP1.90
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.18
LogP ≤ 51.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-Oxo-4-(trifluoromethyl)thiolane-2-carboxylic acid
CID 18434828
2-(3,3-Difluoropropylsulfanyl)-4-methylpentanoic acid
CID 87339811
4-Methyl-2-(3,3,3-trifluoropropylsulfanyl)pentanoic acid
CID 87340196
2-(4,4-Difluoropentylsulfanyl)-4-methylpentanoic acid
CID 87340912
4-Methyl-2-(4,4,4-trifluorobutylsulfanyl)pentanoic acid
CID 87341259
4-Methyl-2-(3,3,4,4,4-pentafluorobutylsulfanyl)pentanoic acid
CID 87341333
4-Methyl-2-(5,5,5-trifluoropentylsulfanyl)pentanoic acid
CID 87341767
2-(5,5-Difluoropentylsulfanyl)-4-methylpentanoic acid
CID 87341937
2-Ethylsulfanyl-5,5,5-trifluoro-4-methylpentanoic acid
CID 169993122
2-(Trifluoromethyl)thiolane-3-carboxylic acid
CID 82397533
2-(3,3,3-Trifluoropropyl)thiolane-2-carboxylic acid
CID 83173490
2-(2-Fluoroethyl)thiolane-2-carboxylic acid
CID 83173674

Frequently Asked Questions

What is the IUPAC name of 2-(trifluoromethyl)thiolane-2-carboxylic acid?
The IUPAC name of 2-(trifluoromethyl)thiolane-2-carboxylic acid (CID 177001668) is 2-(trifluoromethyl)thiolane-2-carboxylic acid.
What is the SMILES notation for 2-(trifluoromethyl)thiolane-2-carboxylic acid?
The canonical SMILES for 2-(trifluoromethyl)thiolane-2-carboxylic acid is O=C(O)C1(C(F)(F)F)CCCS1.
What is the InChIKey of 2-(trifluoromethyl)thiolane-2-carboxylic acid?
The InChIKey is HAARHTMCLZVNRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H7F3O2S/c7-6(8,9)5(4(10)11)2-1-3-12-5/h1-3H2,(H,10,11).
What are the key properties of 2-(trifluoromethyl)thiolane-2-carboxylic acid?
2-(trifluoromethyl)thiolane-2-carboxylic acid has a molecular weight of 200.18 g/mol, XLogP of 1.90, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(trifluoromethyl)thiolane-2-carboxylic acid is sourced from PubChem (CID 177001668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).