2-[1-[3-(2,2,2-trifluoroethoxy)propylsulfinylmethyl]cyclopropyl]acetic acid

C11H17F3O4S — CID 65444350

IUPAC2-[1-[3-(2,2,2-trifluoroethoxy)propylsulfinylmethyl]cyclopropyl]acetic acid
SMILESO=C(O)CC1(CS(=O)CCCOCC(F)(F)F)CC1
InChIInChI=1S/C11H17F3O4S/c12-11(13,14)7-18-4-1-5-19(17)8-10(2-3-10)6-9(15)16/h1-8H2,(H,15,16)
InChIKeyOSDDMDBEDZNZTP-UHFFFAOYSA-N
MW302.31 g/mol
LogP1.96
Rot. Bonds9

About 2-[1-[3-(2,2,2-trifluoroethoxy)propylsulfinylmethyl]cyclopropyl]acetic acid

2-[1-[3-(2,2,2-trifluoroethoxy)propylsulfinylmethyl]cyclopropyl]acetic acid (PubChem CID 65444350) has the molecular formula C11H17F3O4S and a molecular weight of 302.31 g/mol. Its IUPAC name is 2-[1-[3-(2,2,2-trifluoroethoxy)propylsulfinylmethyl]cyclopropyl]acetic acid.

Molecular Properties

Compound Name2-[1-[3-(2,2,2-trifluoroethoxy)propylsulfinylmethyl]cyclopropyl]acetic acid
PubChem CID65444350
Molecular FormulaC11H17F3O4S
Molecular Weight302.31 g/mol
Exact Mass302.08
IUPAC Name2-[1-[3-(2,2,2-trifluoroethoxy)propylsulfinylmethyl]cyclopropyl]acetic acid
SMILESO=C(O)CC1(CS(=O)CCCOCC(F)(F)F)CC1
InChIInChI=1S/C11H17F3O4S/c12-11(13,14)7-18-4-1-5-19(17)8-10(2-3-10)6-9(15)16/h1-8H2,(H,15,16)
InChIKeyOSDDMDBEDZNZTP-UHFFFAOYSA-N
XLogP1.96
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.31
LogP ≤ 51.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 2-[1-[3-(2,2,2-trifluoroethoxy)propylsulfinylmethyl]cyclopropyl]acetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[1-[3-(2,2,2-trifluoroethoxy)propylsulfinylmethyl]cyclopropyl]acetic acid?
The IUPAC name of 2-[1-[3-(2,2,2-trifluoroethoxy)propylsulfinylmethyl]cyclopropyl]acetic acid (CID 65444350) is 2-[1-[3-(2,2,2-trifluoroethoxy)propylsulfinylmethyl]cyclopropyl]acetic acid.
What is the SMILES notation for 2-[1-[3-(2,2,2-trifluoroethoxy)propylsulfinylmethyl]cyclopropyl]acetic acid?
The canonical SMILES for 2-[1-[3-(2,2,2-trifluoroethoxy)propylsulfinylmethyl]cyclopropyl]acetic acid is O=C(O)CC1(CS(=O)CCCOCC(F)(F)F)CC1.
What is the InChIKey of 2-[1-[3-(2,2,2-trifluoroethoxy)propylsulfinylmethyl]cyclopropyl]acetic acid?
The InChIKey is OSDDMDBEDZNZTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17F3O4S/c12-11(13,14)7-18-4-1-5-19(17)8-10(2-3-10)6-9(15)16/h1-8H2,(H,15,16).
What are the key properties of 2-[1-[3-(2,2,2-trifluoroethoxy)propylsulfinylmethyl]cyclopropyl]acetic acid?
2-[1-[3-(2,2,2-trifluoroethoxy)propylsulfinylmethyl]cyclopropyl]acetic acid has a molecular weight of 302.31 g/mol, XLogP of 1.96, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[3-(2,2,2-trifluoroethoxy)propylsulfinylmethyl]cyclopropyl]acetic acid is sourced from PubChem (CID 65444350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).