2-[1-(2,2,2-trifluoroethylsulfanylmethyl)cyclopropyl]acetic acid

C8H11F3O2S — CID 65443069

IUPAC2-[1-(2,2,2-trifluoroethylsulfanylmethyl)cyclopropyl]acetic acid
SMILESO=C(O)CC1(CSCC(F)(F)F)CC1
InChIInChI=1S/C8H11F3O2S/c9-8(10,11)5-14-4-7(1-2-7)3-6(12)13/h1-5H2,(H,12,13)
InChIKeyMLXJOVJLYIPDGL-UHFFFAOYSA-N
MW228.23 g/mol
LogP2.54
Rot. Bonds5

About 2-[1-(2,2,2-trifluoroethylsulfanylmethyl)cyclopropyl]acetic acid

2-[1-(2,2,2-trifluoroethylsulfanylmethyl)cyclopropyl]acetic acid (PubChem CID 65443069) has the molecular formula C8H11F3O2S and a molecular weight of 228.23 g/mol. Its IUPAC name is 2-[1-(2,2,2-trifluoroethylsulfanylmethyl)cyclopropyl]acetic acid.

Molecular Properties

Compound Name2-[1-(2,2,2-trifluoroethylsulfanylmethyl)cyclopropyl]acetic acid
PubChem CID65443069
Molecular FormulaC8H11F3O2S
Molecular Weight228.23 g/mol
Exact Mass228.04
IUPAC Name2-[1-(2,2,2-trifluoroethylsulfanylmethyl)cyclopropyl]acetic acid
SMILESO=C(O)CC1(CSCC(F)(F)F)CC1
InChIInChI=1S/C8H11F3O2S/c9-8(10,11)5-14-4-7(1-2-7)3-6(12)13/h1-5H2,(H,12,13)
InChIKeyMLXJOVJLYIPDGL-UHFFFAOYSA-N
XLogP2.54
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.23
LogP ≤ 52.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-[1-(2,2,2-trifluoroethylsulfanylmethyl)cyclopropyl]acetic acid?
The IUPAC name of 2-[1-(2,2,2-trifluoroethylsulfanylmethyl)cyclopropyl]acetic acid (CID 65443069) is 2-[1-(2,2,2-trifluoroethylsulfanylmethyl)cyclopropyl]acetic acid.
What is the SMILES notation for 2-[1-(2,2,2-trifluoroethylsulfanylmethyl)cyclopropyl]acetic acid?
The canonical SMILES for 2-[1-(2,2,2-trifluoroethylsulfanylmethyl)cyclopropyl]acetic acid is O=C(O)CC1(CSCC(F)(F)F)CC1.
What is the InChIKey of 2-[1-(2,2,2-trifluoroethylsulfanylmethyl)cyclopropyl]acetic acid?
The InChIKey is MLXJOVJLYIPDGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11F3O2S/c9-8(10,11)5-14-4-7(1-2-7)3-6(12)13/h1-5H2,(H,12,13).
What are the key properties of 2-[1-(2,2,2-trifluoroethylsulfanylmethyl)cyclopropyl]acetic acid?
2-[1-(2,2,2-trifluoroethylsulfanylmethyl)cyclopropyl]acetic acid has a molecular weight of 228.23 g/mol, XLogP of 2.54, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(2,2,2-trifluoroethylsulfanylmethyl)cyclopropyl]acetic acid is sourced from PubChem (CID 65443069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).