2-(cyclopentylmethylsulfanylmethyl)-3,3,3-trifluoropropanoic acid

C10H15F3O2S — CID 80997496

IUPAC2-(cyclopentylmethylsulfanylmethyl)-3,3,3-trifluoropropanoic acid
SMILESO=C(O)C(CSCC1CCCC1)C(F)(F)F
InChIInChI=1S/C10H15F3O2S/c11-10(12,13)8(9(14)15)6-16-5-7-3-1-2-4-7/h7-8H,1-6H2,(H,14,15)
InChIKeyCNQQTDGGWLRRTM-UHFFFAOYSA-N
MW256.29 g/mol
LogP3.17
Rot. Bonds5

About 2-(cyclopentylmethylsulfanylmethyl)-3,3,3-trifluoropropanoic acid

2-(cyclopentylmethylsulfanylmethyl)-3,3,3-trifluoropropanoic acid (PubChem CID 80997496) has the molecular formula C10H15F3O2S and a molecular weight of 256.29 g/mol. Its IUPAC name is 2-(cyclopentylmethylsulfanylmethyl)-3,3,3-trifluoropropanoic acid.

Molecular Properties

Compound Name2-(cyclopentylmethylsulfanylmethyl)-3,3,3-trifluoropropanoic acid
PubChem CID80997496
Molecular FormulaC10H15F3O2S
Molecular Weight256.29 g/mol
Exact Mass256.07
IUPAC Name2-(cyclopentylmethylsulfanylmethyl)-3,3,3-trifluoropropanoic acid
SMILESO=C(O)C(CSCC1CCCC1)C(F)(F)F
InChIInChI=1S/C10H15F3O2S/c11-10(12,13)8(9(14)15)6-16-5-7-3-1-2-4-7/h7-8H,1-6H2,(H,14,15)
InChIKeyCNQQTDGGWLRRTM-UHFFFAOYSA-N
XLogP3.17
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 ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-(cyclopentylmethylsulfanylmethyl)-3,3,3-trifluoropropanoic acid?
The IUPAC name of 2-(cyclopentylmethylsulfanylmethyl)-3,3,3-trifluoropropanoic acid (CID 80997496) is 2-(cyclopentylmethylsulfanylmethyl)-3,3,3-trifluoropropanoic acid.
What is the SMILES notation for 2-(cyclopentylmethylsulfanylmethyl)-3,3,3-trifluoropropanoic acid?
The canonical SMILES for 2-(cyclopentylmethylsulfanylmethyl)-3,3,3-trifluoropropanoic acid is O=C(O)C(CSCC1CCCC1)C(F)(F)F.
What is the InChIKey of 2-(cyclopentylmethylsulfanylmethyl)-3,3,3-trifluoropropanoic acid?
The InChIKey is CNQQTDGGWLRRTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15F3O2S/c11-10(12,13)8(9(14)15)6-16-5-7-3-1-2-4-7/h7-8H,1-6H2,(H,14,15).
What are the key properties of 2-(cyclopentylmethylsulfanylmethyl)-3,3,3-trifluoropropanoic acid?
2-(cyclopentylmethylsulfanylmethyl)-3,3,3-trifluoropropanoic acid has a molecular weight of 256.29 g/mol, XLogP of 3.17, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(cyclopentylmethylsulfanylmethyl)-3,3,3-trifluoropropanoic acid is sourced from PubChem (CID 80997496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).