3,3-difluoro-4-methylthiane-4-carboxylic acid

C7H10F2O2S — CID 84773911

IUPAC3,3-difluoro-4-methylthiane-4-carboxylic acid
SMILESCC1(C(=O)O)CCSCC1(F)F
InChIInChI=1S/C7H10F2O2S/c1-6(5(10)11)2-3-12-4-7(6,8)9/h2-4H2,1H3,(H,10,11)
InChIKeyQCJMTYHXOIYMJP-UHFFFAOYSA-N
MW196.22 g/mol
LogP1.85
Rot. Bonds1

About 3,3-difluoro-4-methylthiane-4-carboxylic acid

3,3-difluoro-4-methylthiane-4-carboxylic acid (PubChem CID 84773911) has the molecular formula C7H10F2O2S and a molecular weight of 196.22 g/mol. Its IUPAC name is 3,3-difluoro-4-methylthiane-4-carboxylic acid.

Molecular Properties

Compound Name3,3-difluoro-4-methylthiane-4-carboxylic acid
PubChem CID84773911
Molecular FormulaC7H10F2O2S
Molecular Weight196.22 g/mol
Exact Mass196.04
IUPAC Name3,3-difluoro-4-methylthiane-4-carboxylic acid
SMILESCC1(C(=O)O)CCSCC1(F)F
InChIInChI=1S/C7H10F2O2S/c1-6(5(10)11)2-3-12-4-7(6,8)9/h2-4H2,1H3,(H,10,11)
InChIKeyQCJMTYHXOIYMJP-UHFFFAOYSA-N
XLogP1.85
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.22
LogP ≤ 51.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 3,3-difluoro-4-methylthiane-4-carboxylic 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

2-(5-Fluoropentylsulfanyl)-3,3-dimethylbutanoic acid
CID 87340061
3,3-Dimethyl-2-(5,5,5-trifluoropentylsulfanyl)butanoic acid
CID 87340118
3,3-Dimethyl-2-(4,4,5,5-tetrafluoropentylsulfanyl)butanoic acid
CID 87340471
2-(4,4-Difluorohexylsulfanyl)-3,3-dimethylbutanoic acid
CID 87340489
3,3-Dimethyl-2-(4,4,5,5,5-pentafluoropentylsulfanyl)butanoic acid
CID 87340497
3,3-Dimethyl-2-(5,5,6,6,6-pentafluorohexylsulfanyl)butanoic acid
CID 87340527
2-(7,7-Difluoroheptylsulfanyl)-3,3-dimethylbutanoic acid
CID 87340634
2-(6,6-Difluoroheptylsulfanyl)-3,3-dimethylbutanoic acid
CID 87340682
3,3-Dimethyl-2-(6,6,6-trifluorohexylsulfanyl)butanoic acid
CID 87340723
3,3-Dimethyl-2-(7,7,7-trifluoroheptylsulfanyl)butanoic acid
CID 87340857
3,3-Dimethyl-2-(4,4,4-trifluorobutylsulfanyl)butanoic acid
CID 87340974
2-(5,5-Difluoroheptylsulfanyl)-3,3-dimethylbutanoic acid
CID 87341013

Frequently Asked Questions

What is the IUPAC name of 3,3-difluoro-4-methylthiane-4-carboxylic acid?
The IUPAC name of 3,3-difluoro-4-methylthiane-4-carboxylic acid (CID 84773911) is 3,3-difluoro-4-methylthiane-4-carboxylic acid.
What is the SMILES notation for 3,3-difluoro-4-methylthiane-4-carboxylic acid?
The canonical SMILES for 3,3-difluoro-4-methylthiane-4-carboxylic acid is CC1(C(=O)O)CCSCC1(F)F.
What is the InChIKey of 3,3-difluoro-4-methylthiane-4-carboxylic acid?
The InChIKey is QCJMTYHXOIYMJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10F2O2S/c1-6(5(10)11)2-3-12-4-7(6,8)9/h2-4H2,1H3,(H,10,11).
What are the key properties of 3,3-difluoro-4-methylthiane-4-carboxylic acid?
3,3-difluoro-4-methylthiane-4-carboxylic acid has a molecular weight of 196.22 g/mol, XLogP of 1.85, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-difluoro-4-methylthiane-4-carboxylic acid is sourced from PubChem (CID 84773911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).