3-(cyclopentylmethylsulfanyl)-4,4,4-trifluorobutanoic acid

C10H15F3O2S — CID 63119954

IUPAC3-(cyclopentylmethylsulfanyl)-4,4,4-trifluorobutanoic acid
SMILESO=C(O)CC(SCC1CCCC1)C(F)(F)F
InChIInChI=1S/C10H15F3O2S/c11-10(12,13)8(5-9(14)15)16-6-7-3-1-2-4-7/h7-8H,1-6H2,(H,14,15)
InChIKeyAKLLTIDIGFXXNI-UHFFFAOYSA-N
MW256.29 g/mol
LogP3.32
Rot. Bonds5

About 3-(cyclopentylmethylsulfanyl)-4,4,4-trifluorobutanoic acid

3-(cyclopentylmethylsulfanyl)-4,4,4-trifluorobutanoic acid (PubChem CID 63119954) has the molecular formula C10H15F3O2S and a molecular weight of 256.29 g/mol. Its IUPAC name is 3-(cyclopentylmethylsulfanyl)-4,4,4-trifluorobutanoic acid.

Molecular Properties

Compound Name3-(cyclopentylmethylsulfanyl)-4,4,4-trifluorobutanoic acid
PubChem CID63119954
Molecular FormulaC10H15F3O2S
Molecular Weight256.29 g/mol
Exact Mass256.07
IUPAC Name3-(cyclopentylmethylsulfanyl)-4,4,4-trifluorobutanoic acid
SMILESO=C(O)CC(SCC1CCCC1)C(F)(F)F
InChIInChI=1S/C10H15F3O2S/c11-10(12,13)8(5-9(14)15)16-6-7-3-1-2-4-7/h7-8H,1-6H2,(H,14,15)
InChIKeyAKLLTIDIGFXXNI-UHFFFAOYSA-N
XLogP3.32
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.29
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-(cyclopentylmethylsulfanyl)-4,4,4-trifluorobutanoic acid?
The IUPAC name of 3-(cyclopentylmethylsulfanyl)-4,4,4-trifluorobutanoic acid (CID 63119954) is 3-(cyclopentylmethylsulfanyl)-4,4,4-trifluorobutanoic acid.
What is the SMILES notation for 3-(cyclopentylmethylsulfanyl)-4,4,4-trifluorobutanoic acid?
The canonical SMILES for 3-(cyclopentylmethylsulfanyl)-4,4,4-trifluorobutanoic acid is O=C(O)CC(SCC1CCCC1)C(F)(F)F.
What is the InChIKey of 3-(cyclopentylmethylsulfanyl)-4,4,4-trifluorobutanoic acid?
The InChIKey is AKLLTIDIGFXXNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15F3O2S/c11-10(12,13)8(5-9(14)15)16-6-7-3-1-2-4-7/h7-8H,1-6H2,(H,14,15).
What are the key properties of 3-(cyclopentylmethylsulfanyl)-4,4,4-trifluorobutanoic acid?
3-(cyclopentylmethylsulfanyl)-4,4,4-trifluorobutanoic acid has a molecular weight of 256.29 g/mol, XLogP of 3.32, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(cyclopentylmethylsulfanyl)-4,4,4-trifluorobutanoic acid is sourced from PubChem (CID 63119954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).