4-butyl-3,3-difluorothiane-4-carboxylic acid

C10H16F2O2S — CID 84799228

IUPAC4-butyl-3,3-difluorothiane-4-carboxylic acid
SMILESCCCCC1(C(=O)O)CCSCC1(F)F
InChIInChI=1S/C10H16F2O2S/c1-2-3-4-9(8(13)14)5-6-15-7-10(9,11)12/h2-7H2,1H3,(H,13,14)
InChIKeyOQASIPWMJVJLAK-UHFFFAOYSA-N
MW238.30 g/mol
LogP3.02
Rot. Bonds4

About 4-butyl-3,3-difluorothiane-4-carboxylic acid

4-butyl-3,3-difluorothiane-4-carboxylic acid (PubChem CID 84799228) has the molecular formula C10H16F2O2S and a molecular weight of 238.30 g/mol. Its IUPAC name is 4-butyl-3,3-difluorothiane-4-carboxylic acid.

Molecular Properties

Compound Name4-butyl-3,3-difluorothiane-4-carboxylic acid
PubChem CID84799228
Molecular FormulaC10H16F2O2S
Molecular Weight238.30 g/mol
Exact Mass238.08
IUPAC Name4-butyl-3,3-difluorothiane-4-carboxylic acid
SMILESCCCCC1(C(=O)O)CCSCC1(F)F
InChIInChI=1S/C10H16F2O2S/c1-2-3-4-9(8(13)14)5-6-15-7-10(9,11)12/h2-7H2,1H3,(H,13,14)
InChIKeyOQASIPWMJVJLAK-UHFFFAOYSA-N
XLogP3.02
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.30
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 4-butyl-3,3-difluorothiane-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

1-(Tert-butylsulfanylmethyl)-4,4-difluorocyclohexane-1-carboxylic acid
CID 58814825
2-(4,4-Difluoroheptylsulfanyl)-4-methylpentanoic acid
CID 87339888
4-Methyl-2-(7,7,7-trifluoroheptylsulfanyl)pentanoic acid
CID 87340056
2-(6,6-Difluoroheptylsulfanyl)-4-methylpentanoic acid
CID 87340380
2-(7,7-Difluoroheptylsulfanyl)-3,3-dimethylbutanoic acid
CID 87340634
2-(6,6-Difluoroheptylsulfanyl)-3,3-dimethylbutanoic acid
CID 87340682
2-(7,7-Difluoroheptylsulfanyl)-4-methylpentanoic acid
CID 87340717
3,3-Dimethyl-2-(7,7,7-trifluoroheptylsulfanyl)butanoic acid
CID 87340857
2-(5,5-Difluoroheptylsulfanyl)-3,3-dimethylbutanoic acid
CID 87341013
2-(4,4-Difluoroheptylsulfanyl)hexanoic acid
CID 87341394
2-(5,5-Difluoroheptylsulfanyl)-4-methylpentanoic acid
CID 87341680
2-(4,4-Difluoroheptylsulfanyl)-3,3-dimethylbutanoic acid
CID 87341840

Frequently Asked Questions

What is the IUPAC name of 4-butyl-3,3-difluorothiane-4-carboxylic acid?
The IUPAC name of 4-butyl-3,3-difluorothiane-4-carboxylic acid (CID 84799228) is 4-butyl-3,3-difluorothiane-4-carboxylic acid.
What is the SMILES notation for 4-butyl-3,3-difluorothiane-4-carboxylic acid?
The canonical SMILES for 4-butyl-3,3-difluorothiane-4-carboxylic acid is CCCCC1(C(=O)O)CCSCC1(F)F.
What is the InChIKey of 4-butyl-3,3-difluorothiane-4-carboxylic acid?
The InChIKey is OQASIPWMJVJLAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16F2O2S/c1-2-3-4-9(8(13)14)5-6-15-7-10(9,11)12/h2-7H2,1H3,(H,13,14).
What are the key properties of 4-butyl-3,3-difluorothiane-4-carboxylic acid?
4-butyl-3,3-difluorothiane-4-carboxylic acid has a molecular weight of 238.30 g/mol, XLogP of 3.02, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-butyl-3,3-difluorothiane-4-carboxylic acid is sourced from PubChem (CID 84799228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).