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

C11H17F3O3S — CID 65443086

IUPAC2-[1-[3-(2,2,2-trifluoroethoxy)propylsulfanylmethyl]cyclopropyl]acetic acid
SMILESO=C(O)CC1(CSCCCOCC(F)(F)F)CC1
InChIInChI=1S/C11H17F3O3S/c12-11(13,14)7-17-4-1-5-18-8-10(2-3-10)6-9(15)16/h1-8H2,(H,15,16)
InChIKeyTWKMLJJQGDDIMY-UHFFFAOYSA-N
MW286.31 g/mol
LogP2.94
Rot. Bonds9

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

2-[1-[3-(2,2,2-trifluoroethoxy)propylsulfanylmethyl]cyclopropyl]acetic acid (PubChem CID 65443086) has the molecular formula C11H17F3O3S and a molecular weight of 286.31 g/mol. Its IUPAC name is 2-[1-[3-(2,2,2-trifluoroethoxy)propylsulfanylmethyl]cyclopropyl]acetic acid.

Molecular Properties

Compound Name2-[1-[3-(2,2,2-trifluoroethoxy)propylsulfanylmethyl]cyclopropyl]acetic acid
PubChem CID65443086
Molecular FormulaC11H17F3O3S
Molecular Weight286.31 g/mol
Exact Mass286.09
IUPAC Name2-[1-[3-(2,2,2-trifluoroethoxy)propylsulfanylmethyl]cyclopropyl]acetic acid
SMILESO=C(O)CC1(CSCCCOCC(F)(F)F)CC1
InChIInChI=1S/C11H17F3O3S/c12-11(13,14)7-17-4-1-5-18-8-10(2-3-10)6-9(15)16/h1-8H2,(H,15,16)
InChIKeyTWKMLJJQGDDIMY-UHFFFAOYSA-N
XLogP2.94
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.31
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[3-(2,2,2-trifluoroethoxy)propylsulfanylmethyl]cyclopropyl]acetic acid?
The IUPAC name of 2-[1-[3-(2,2,2-trifluoroethoxy)propylsulfanylmethyl]cyclopropyl]acetic acid (CID 65443086) is 2-[1-[3-(2,2,2-trifluoroethoxy)propylsulfanylmethyl]cyclopropyl]acetic acid.
What is the SMILES notation for 2-[1-[3-(2,2,2-trifluoroethoxy)propylsulfanylmethyl]cyclopropyl]acetic acid?
The canonical SMILES for 2-[1-[3-(2,2,2-trifluoroethoxy)propylsulfanylmethyl]cyclopropyl]acetic acid is O=C(O)CC1(CSCCCOCC(F)(F)F)CC1.
What is the InChIKey of 2-[1-[3-(2,2,2-trifluoroethoxy)propylsulfanylmethyl]cyclopropyl]acetic acid?
The InChIKey is TWKMLJJQGDDIMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17F3O3S/c12-11(13,14)7-17-4-1-5-18-8-10(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)propylsulfanylmethyl]cyclopropyl]acetic acid?
2-[1-[3-(2,2,2-trifluoroethoxy)propylsulfanylmethyl]cyclopropyl]acetic acid has a molecular weight of 286.31 g/mol, XLogP of 2.94, 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)propylsulfanylmethyl]cyclopropyl]acetic acid is sourced from PubChem (CID 65443086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).