3,3,3-trifluoro-2-(thiolan-2-ylmethyl)propanoic acid

C8H11F3O2S — CID 2734843

IUPAC3,3,3-trifluoro-2-(thiolan-2-ylmethyl)propanoic acid
SMILESO=C(O)C(CC1CCCS1)C(F)(F)F
InChIInChI=1S/C8H11F3O2S/c9-8(10,11)6(7(12)13)4-5-2-1-3-14-5/h5-6H,1-4H2,(H,12,13)
InChIKeyWZMDICHYPNRSDP-UHFFFAOYSA-N
MW228.23 g/mol
LogP2.54
Rot. Bonds3

About 3,3,3-trifluoro-2-(thiolan-2-ylmethyl)propanoic acid

3,3,3-trifluoro-2-(thiolan-2-ylmethyl)propanoic acid (PubChem CID 2734843) has the molecular formula C8H11F3O2S and a molecular weight of 228.23 g/mol. Its IUPAC name is 3,3,3-trifluoro-2-(thiolan-2-ylmethyl)propanoic acid.

Molecular Properties

Compound Name3,3,3-trifluoro-2-(thiolan-2-ylmethyl)propanoic acid
PubChem CID2734843
Molecular FormulaC8H11F3O2S
Molecular Weight228.23 g/mol
Exact Mass228.04
IUPAC Name3,3,3-trifluoro-2-(thiolan-2-ylmethyl)propanoic acid
SMILESO=C(O)C(CC1CCCS1)C(F)(F)F
InChIInChI=1S/C8H11F3O2S/c9-8(10,11)6(7(12)13)4-5-2-1-3-14-5/h5-6H,1-4H2,(H,12,13)
InChIKeyWZMDICHYPNRSDP-UHFFFAOYSA-N
XLogP2.54
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.23
LogP ≤ 52.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 3,3,3-trifluoro-2-(thiolan-2-ylmethyl)propanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

9-(2,2,3,3-Tetraflurotetrahydro-2-thienyl)nonanoic acid
CID 299390
2-Methyl-2-(7,7,7-trifluoroheptylsulfanyl)heptanoic acid
CID 174648387
2-Methyl-2-(4,4,4-trifluorobutylsulfanyl)heptanoic acid
CID 174660140
2-Methyl-2-(6,6,6-trifluorohexylsulfanyl)heptanoic acid
CID 174660199
2-(3-Fluoropropylsulfanyl)-2-methylheptanoic acid
CID 174660211
2-(7,7-Difluoroheptylsulfanyl)-2-methylheptanoic acid
CID 174721827
2-(4,4-Difluoroheptylsulfanyl)-2-methylheptanoic acid
CID 174721842
2-(4,4-Difluorohexylsulfanyl)-2-methylheptanoic acid
CID 174721853
2-(5,5-Difluoroheptylsulfanyl)-2-methylheptanoic acid
CID 174721862
2-(6,6-Difluoroheptylsulfanyl)-2-methylheptanoic acid
CID 174722031
2-(5,5-Difluorohexylsulfanyl)-2-methylheptanoic acid
CID 174722050
2-(6,6-Difluorohexylsulfanyl)-2-methylheptanoic acid
CID 175284659

Frequently Asked Questions

What is the IUPAC name of 3,3,3-trifluoro-2-(thiolan-2-ylmethyl)propanoic acid?
The IUPAC name of 3,3,3-trifluoro-2-(thiolan-2-ylmethyl)propanoic acid (CID 2734843) is 3,3,3-trifluoro-2-(thiolan-2-ylmethyl)propanoic acid.
What is the SMILES notation for 3,3,3-trifluoro-2-(thiolan-2-ylmethyl)propanoic acid?
The canonical SMILES for 3,3,3-trifluoro-2-(thiolan-2-ylmethyl)propanoic acid is O=C(O)C(CC1CCCS1)C(F)(F)F.
What is the InChIKey of 3,3,3-trifluoro-2-(thiolan-2-ylmethyl)propanoic acid?
The InChIKey is WZMDICHYPNRSDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11F3O2S/c9-8(10,11)6(7(12)13)4-5-2-1-3-14-5/h5-6H,1-4H2,(H,12,13).
What are the key properties of 3,3,3-trifluoro-2-(thiolan-2-ylmethyl)propanoic acid?
3,3,3-trifluoro-2-(thiolan-2-ylmethyl)propanoic acid has a molecular weight of 228.23 g/mol, XLogP of 2.54, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,3-trifluoro-2-(thiolan-2-ylmethyl)propanoic acid is sourced from PubChem (CID 2734843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).