3,3-difluoro-4-(3-methylbutyl)thiane-4-carboxylic acid

C11H18F2O2S — CID 84804267

IUPAC3,3-difluoro-4-(3-methylbutyl)thiane-4-carboxylic acid
SMILESCC(C)CCC1(C(=O)O)CCSCC1(F)F
InChIInChI=1S/C11H18F2O2S/c1-8(2)3-4-10(9(14)15)5-6-16-7-11(10,12)13/h8H,3-7H2,1-2H3,(H,14,15)
InChIKeyVSQLSLMUOSHMLH-UHFFFAOYSA-N
MW252.33 g/mol
LogP3.27
Rot. Bonds4

About 3,3-difluoro-4-(3-methylbutyl)thiane-4-carboxylic acid

3,3-difluoro-4-(3-methylbutyl)thiane-4-carboxylic acid (PubChem CID 84804267) has the molecular formula C11H18F2O2S and a molecular weight of 252.33 g/mol. Its IUPAC name is 3,3-difluoro-4-(3-methylbutyl)thiane-4-carboxylic acid.

Molecular Properties

Compound Name3,3-difluoro-4-(3-methylbutyl)thiane-4-carboxylic acid
PubChem CID84804267
Molecular FormulaC11H18F2O2S
Molecular Weight252.33 g/mol
Exact Mass252.10
IUPAC Name3,3-difluoro-4-(3-methylbutyl)thiane-4-carboxylic acid
SMILESCC(C)CCC1(C(=O)O)CCSCC1(F)F
InChIInChI=1S/C11H18F2O2S/c1-8(2)3-4-10(9(14)15)5-6-16-7-11(10,12)13/h8H,3-7H2,1-2H3,(H,14,15)
InChIKeyVSQLSLMUOSHMLH-UHFFFAOYSA-N
XLogP3.27
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.33
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-(Tert-butylsulfanylmethyl)-4,4-difluorocyclohexane-1-carboxylic acid
CID 58814825
2-Butyl-6-(4,4,5,5,5-pentafluoropentylsulfanyl)hexanoic acid
CID 142648287
4,4-Difluoro-1-(propan-2-ylsulfanylmethyl)cyclohexane-1-carboxylic acid
CID 143106081
2,2-Difluoro-2-(3-hydroxy-5,5-dimethylthian-3-yl)acetic acid
CID 79947128
4,4,4-Trifluoro-3-(thian-4-yl)butanoic acid
CID 83824982
2-(4,4-Difluorothian-3-yl)acetic acid
CID 84773909
4-Fluoro-3-propylthiane-3-carboxylic acid
CID 84779162
3-Ethyl-4,4-difluorothiane-3-carboxylic acid
CID 84781203
4-(Cyclopropylmethyl)-3-fluorothiane-4-carboxylic acid
CID 84786187
3-(Cyclopropylmethyl)-4-fluorothiane-3-carboxylic acid
CID 84786188
4-Butyl-3-fluorothiane-4-carboxylic acid
CID 84787536
3-Butyl-4-fluorothiane-3-carboxylic acid
CID 84787539

Frequently Asked Questions

What is the IUPAC name of 3,3-difluoro-4-(3-methylbutyl)thiane-4-carboxylic acid?
The IUPAC name of 3,3-difluoro-4-(3-methylbutyl)thiane-4-carboxylic acid (CID 84804267) is 3,3-difluoro-4-(3-methylbutyl)thiane-4-carboxylic acid.
What is the SMILES notation for 3,3-difluoro-4-(3-methylbutyl)thiane-4-carboxylic acid?
The canonical SMILES for 3,3-difluoro-4-(3-methylbutyl)thiane-4-carboxylic acid is CC(C)CCC1(C(=O)O)CCSCC1(F)F.
What is the InChIKey of 3,3-difluoro-4-(3-methylbutyl)thiane-4-carboxylic acid?
The InChIKey is VSQLSLMUOSHMLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18F2O2S/c1-8(2)3-4-10(9(14)15)5-6-16-7-11(10,12)13/h8H,3-7H2,1-2H3,(H,14,15).
What are the key properties of 3,3-difluoro-4-(3-methylbutyl)thiane-4-carboxylic acid?
3,3-difluoro-4-(3-methylbutyl)thiane-4-carboxylic acid has a molecular weight of 252.33 g/mol, XLogP of 3.27, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-difluoro-4-(3-methylbutyl)thiane-4-carboxylic acid is sourced from PubChem (CID 84804267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).