2-(trifluoromethyl)thiolane-3-carboxylic acid

C6H7F3O2S — CID 82397533

IUPAC2-(trifluoromethyl)thiolane-3-carboxylic acid
SMILESO=C(O)C1CCSC1C(F)(F)F
InChIInChI=1S/C6H7F3O2S/c7-6(8,9)4-3(5(10)11)1-2-12-4/h3-4H,1-2H2,(H,10,11)
InChIKeyHHLDGRYNSCGKMJ-UHFFFAOYSA-N
MW200.18 g/mol
LogP1.75
Rot. Bonds1

About 2-(trifluoromethyl)thiolane-3-carboxylic acid

2-(trifluoromethyl)thiolane-3-carboxylic acid (PubChem CID 82397533) has the molecular formula C6H7F3O2S and a molecular weight of 200.18 g/mol. Its IUPAC name is 2-(trifluoromethyl)thiolane-3-carboxylic acid.

Molecular Properties

Compound Name2-(trifluoromethyl)thiolane-3-carboxylic acid
PubChem CID82397533
Molecular FormulaC6H7F3O2S
Molecular Weight200.18 g/mol
Exact Mass200.01
IUPAC Name2-(trifluoromethyl)thiolane-3-carboxylic acid
SMILESO=C(O)C1CCSC1C(F)(F)F
InChIInChI=1S/C6H7F3O2S/c7-6(8,9)4-3(5(10)11)1-2-12-4/h3-4H,1-2H2,(H,10,11)
InChIKeyHHLDGRYNSCGKMJ-UHFFFAOYSA-N
XLogP1.75
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 ≤ 51.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-(Trifluoromethyl)thiolane-2-carboxylic acid
CID 177001668
3-(Cyclopentylmethylsulfanyl)-4,4,4-trifluorobutanoic acid
CID 63119954
2-(2,2,2-Trifluoroethyl)thiolane-2-carboxylic acid
CID 83174123
2-(2,2-Difluoroethyl)thiolane-2-carboxylic acid
CID 83174225
2-(3-Fluorothiolan-3-yl)acetic acid
CID 83815808
3-Fluorothiolane-3-carboxylic acid
CID 84020824
4-(Trifluoromethyl)thiolane-3-carboxylic acid
CID 84024777
2-(4-Fluorothiolan-3-yl)acetic acid
CID 84764787
2-(4,4-Difluorothiolan-3-yl)acetic acid
CID 84768675
2-(3,3-Difluorothian-4-yl)acetic acid
CID 84773908
3,3,4-Trifluorothiane-4-carboxylic acid
CID 84775700
4-(2,2,2-Trifluoroethyl)thiolane-3-carboxylic acid
CID 84783370

Frequently Asked Questions

What is the IUPAC name of 2-(trifluoromethyl)thiolane-3-carboxylic acid?
The IUPAC name of 2-(trifluoromethyl)thiolane-3-carboxylic acid (CID 82397533) is 2-(trifluoromethyl)thiolane-3-carboxylic acid.
What is the SMILES notation for 2-(trifluoromethyl)thiolane-3-carboxylic acid?
The canonical SMILES for 2-(trifluoromethyl)thiolane-3-carboxylic acid is O=C(O)C1CCSC1C(F)(F)F.
What is the InChIKey of 2-(trifluoromethyl)thiolane-3-carboxylic acid?
The InChIKey is HHLDGRYNSCGKMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H7F3O2S/c7-6(8,9)4-3(5(10)11)1-2-12-4/h3-4H,1-2H2,(H,10,11).
What are the key properties of 2-(trifluoromethyl)thiolane-3-carboxylic acid?
2-(trifluoromethyl)thiolane-3-carboxylic acid has a molecular weight of 200.18 g/mol, XLogP of 1.75, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(trifluoromethyl)thiolane-3-carboxylic acid is sourced from PubChem (CID 82397533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).