3-(cyclopentylmethyl)-4,4-difluorothiane-3-carboxylic acid

C12H18F2O2S — CID 84807410

IUPAC3-(cyclopentylmethyl)-4,4-difluorothiane-3-carboxylic acid
SMILESO=C(O)C1(CC2CCCC2)CSCCC1(F)F
InChIInChI=1S/C12H18F2O2S/c13-12(14)5-6-17-8-11(12,10(15)16)7-9-3-1-2-4-9/h9H,1-8H2,(H,15,16)
InChIKeyKKAAXDSNFHKKKD-UHFFFAOYSA-N
MW264.34 g/mol
LogP3.41
Rot. Bonds3

About 3-(cyclopentylmethyl)-4,4-difluorothiane-3-carboxylic acid

3-(cyclopentylmethyl)-4,4-difluorothiane-3-carboxylic acid (PubChem CID 84807410) has the molecular formula C12H18F2O2S and a molecular weight of 264.34 g/mol. Its IUPAC name is 3-(cyclopentylmethyl)-4,4-difluorothiane-3-carboxylic acid.

Molecular Properties

Compound Name3-(cyclopentylmethyl)-4,4-difluorothiane-3-carboxylic acid
PubChem CID84807410
Molecular FormulaC12H18F2O2S
Molecular Weight264.34 g/mol
Exact Mass264.10
IUPAC Name3-(cyclopentylmethyl)-4,4-difluorothiane-3-carboxylic acid
SMILESO=C(O)C1(CC2CCCC2)CSCCC1(F)F
InChIInChI=1S/C12H18F2O2S/c13-12(14)5-6-17-8-11(12,10(15)16)7-9-3-1-2-4-9/h9H,1-8H2,(H,15,16)
InChIKeyKKAAXDSNFHKKKD-UHFFFAOYSA-N
XLogP3.41
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.34
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3,3,3-trifluoro-2-(thiolan-2-ylmethyl)propanoic Acid
CID 2734843
1-(Tert-butylsulfanylmethyl)-4,4-difluorocyclohexane-1-carboxylic acid
CID 58814825
4,4-Difluoro-1-(propan-2-ylsulfanylmethyl)cyclohexane-1-carboxylic acid
CID 143106081
3-Thiabicyclohexanecarboxylic acid
CID 129777947
(2R)-3,3,3-trifluoro-2-[[(2S)-thiolan-2-yl]methyl]propanoic acid
CID 7023208
(2S)-3,3,3-trifluoro-2-[[(2R)-thiolan-2-yl]methyl]propanoic acid
CID 7172284
(2S)-3,3,3-trifluoro-2-[[(2S)-thiolan-2-yl]methyl]propanoic acid
CID 7172286
(2R)-3,3,3-trifluoro-2-[[(2R)-thiolan-2-yl]methyl]propanoic acid
CID 7172288
3-(Cyclopropylmethyl)-4-fluorothiane-3-carboxylic acid
CID 84786188
3-Butyl-4-fluorothiane-3-carboxylic acid
CID 84787539
4-(Cyclopropylmethyl)-3,3-difluorothiane-4-carboxylic acid
CID 84798139
3-(Cyclopropylmethyl)-4,4-difluorothiane-3-carboxylic acid
CID 84798140

Frequently Asked Questions

What is the IUPAC name of 3-(cyclopentylmethyl)-4,4-difluorothiane-3-carboxylic acid?
The IUPAC name of 3-(cyclopentylmethyl)-4,4-difluorothiane-3-carboxylic acid (CID 84807410) is 3-(cyclopentylmethyl)-4,4-difluorothiane-3-carboxylic acid.
What is the SMILES notation for 3-(cyclopentylmethyl)-4,4-difluorothiane-3-carboxylic acid?
The canonical SMILES for 3-(cyclopentylmethyl)-4,4-difluorothiane-3-carboxylic acid is O=C(O)C1(CC2CCCC2)CSCCC1(F)F.
What is the InChIKey of 3-(cyclopentylmethyl)-4,4-difluorothiane-3-carboxylic acid?
The InChIKey is KKAAXDSNFHKKKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18F2O2S/c13-12(14)5-6-17-8-11(12,10(15)16)7-9-3-1-2-4-9/h9H,1-8H2,(H,15,16).
What are the key properties of 3-(cyclopentylmethyl)-4,4-difluorothiane-3-carboxylic acid?
3-(cyclopentylmethyl)-4,4-difluorothiane-3-carboxylic acid has a molecular weight of 264.34 g/mol, XLogP of 3.41, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(cyclopentylmethyl)-4,4-difluorothiane-3-carboxylic acid is sourced from PubChem (CID 84807410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).