3,3-difluoro-4-propylthiane-4-carboxylic acid

C9H14F2O2S — CID 84789717

IUPAC3,3-difluoro-4-propylthiane-4-carboxylic acid
SMILESCCCC1(C(=O)O)CCSCC1(F)F
InChIInChI=1S/C9H14F2O2S/c1-2-3-8(7(12)13)4-5-14-6-9(8,10)11/h2-6H2,1H3,(H,12,13)
InChIKeyXSMHISJMOFKAQO-UHFFFAOYSA-N
MW224.27 g/mol
LogP2.63
Rot. Bonds3

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

3,3-difluoro-4-propylthiane-4-carboxylic acid (PubChem CID 84789717) has the molecular formula C9H14F2O2S and a molecular weight of 224.27 g/mol. Its IUPAC name is 3,3-difluoro-4-propylthiane-4-carboxylic acid.

Molecular Properties

Compound Name3,3-difluoro-4-propylthiane-4-carboxylic acid
PubChem CID84789717
Molecular FormulaC9H14F2O2S
Molecular Weight224.27 g/mol
Exact Mass224.07
IUPAC Name3,3-difluoro-4-propylthiane-4-carboxylic acid
SMILESCCCC1(C(=O)O)CCSCC1(F)F
InChIInChI=1S/C9H14F2O2S/c1-2-3-8(7(12)13)4-5-14-6-9(8,10)11/h2-6H2,1H3,(H,12,13)
InChIKeyXSMHISJMOFKAQO-UHFFFAOYSA-N
XLogP2.63
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.27
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-(4,4-Difluorohexylsulfanyl)-4-methylpentanoic acid
CID 87339794
4-Methyl-2-(3,3,3-trifluoropropylsulfanyl)pentanoic acid
CID 87340196
2-(5,5-Difluorohexylsulfanyl)-4-methylpentanoic acid
CID 87340222
2-(4,4-Difluorohexylsulfanyl)-3,3-dimethylbutanoic acid
CID 87340489
4-Methyl-2-(6,6,6-trifluorohexylsulfanyl)pentanoic acid
CID 87340565
3,3-Dimethyl-2-(6,6,6-trifluorohexylsulfanyl)butanoic acid
CID 87340723
2-(5,5-Difluorohexylsulfanyl)-3,3-dimethylbutanoic acid
CID 87341179
2-(6,6-Difluorohexylsulfanyl)-4-methylpentanoic acid
CID 87341205
2-(6,6-Difluorohexylsulfanyl)-3,3-dimethylbutanoic acid
CID 87341733
2,2,4-Trimethyl-4-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctylsulfanyl)pentanoic acid
CID 164092057
4-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-Heptadecafluorodecylsulfanyl)-2,2,4-trimethylpentanoic acid
CID 166867217
2-Ethylsulfanyl-5,5,5-trifluoro-4-methylpentanoic acid
CID 169993122

Frequently Asked Questions

What is the IUPAC name of 3,3-difluoro-4-propylthiane-4-carboxylic acid?
The IUPAC name of 3,3-difluoro-4-propylthiane-4-carboxylic acid (CID 84789717) is 3,3-difluoro-4-propylthiane-4-carboxylic acid.
What is the SMILES notation for 3,3-difluoro-4-propylthiane-4-carboxylic acid?
The canonical SMILES for 3,3-difluoro-4-propylthiane-4-carboxylic acid is CCCC1(C(=O)O)CCSCC1(F)F.
What is the InChIKey of 3,3-difluoro-4-propylthiane-4-carboxylic acid?
The InChIKey is XSMHISJMOFKAQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14F2O2S/c1-2-3-8(7(12)13)4-5-14-6-9(8,10)11/h2-6H2,1H3,(H,12,13).
What are the key properties of 3,3-difluoro-4-propylthiane-4-carboxylic acid?
3,3-difluoro-4-propylthiane-4-carboxylic acid has a molecular weight of 224.27 g/mol, XLogP of 2.63, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-difluoro-4-propylthiane-4-carboxylic acid is sourced from PubChem (CID 84789717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).