2-[1-[2-(oxan-2-yloxy)ethylsulfanylmethyl]cyclopropyl]acetic acid

C13H22O4S — CID 65441696

IUPAC2-[1-[2-(oxan-2-yloxy)ethylsulfanylmethyl]cyclopropyl]acetic acid
SMILESO=C(O)CC1(CSCCOC2CCCCO2)CC1
InChIInChI=1S/C13H22O4S/c14-11(15)9-13(4-5-13)10-18-8-7-17-12-3-1-2-6-16-12/h12H,1-10H2,(H,14,15)
InChIKeyPDEPRANZDFXYHR-UHFFFAOYSA-N
MW274.38 g/mol
LogP2.52
Rot. Bonds8

About 2-[1-[2-(oxan-2-yloxy)ethylsulfanylmethyl]cyclopropyl]acetic acid

2-[1-[2-(oxan-2-yloxy)ethylsulfanylmethyl]cyclopropyl]acetic acid (PubChem CID 65441696) has the molecular formula C13H22O4S and a molecular weight of 274.38 g/mol. Its IUPAC name is 2-[1-[2-(oxan-2-yloxy)ethylsulfanylmethyl]cyclopropyl]acetic acid.

Molecular Properties

Compound Name2-[1-[2-(oxan-2-yloxy)ethylsulfanylmethyl]cyclopropyl]acetic acid
PubChem CID65441696
Molecular FormulaC13H22O4S
Molecular Weight274.38 g/mol
Exact Mass274.12
IUPAC Name2-[1-[2-(oxan-2-yloxy)ethylsulfanylmethyl]cyclopropyl]acetic acid
SMILESO=C(O)CC1(CSCCOC2CCCCO2)CC1
InChIInChI=1S/C13H22O4S/c14-11(15)9-13(4-5-13)10-18-8-7-17-12-3-1-2-6-16-12/h12H,1-10H2,(H,14,15)
InChIKeyPDEPRANZDFXYHR-UHFFFAOYSA-N
XLogP2.52
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.38
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-[2-(oxan-2-yloxy)ethylsulfanylmethyl]cyclopropyl]acetic acid?
The IUPAC name of 2-[1-[2-(oxan-2-yloxy)ethylsulfanylmethyl]cyclopropyl]acetic acid (CID 65441696) is 2-[1-[2-(oxan-2-yloxy)ethylsulfanylmethyl]cyclopropyl]acetic acid.
What is the SMILES notation for 2-[1-[2-(oxan-2-yloxy)ethylsulfanylmethyl]cyclopropyl]acetic acid?
The canonical SMILES for 2-[1-[2-(oxan-2-yloxy)ethylsulfanylmethyl]cyclopropyl]acetic acid is O=C(O)CC1(CSCCOC2CCCCO2)CC1.
What is the InChIKey of 2-[1-[2-(oxan-2-yloxy)ethylsulfanylmethyl]cyclopropyl]acetic acid?
The InChIKey is PDEPRANZDFXYHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22O4S/c14-11(15)9-13(4-5-13)10-18-8-7-17-12-3-1-2-6-16-12/h12H,1-10H2,(H,14,15).
What are the key properties of 2-[1-[2-(oxan-2-yloxy)ethylsulfanylmethyl]cyclopropyl]acetic acid?
2-[1-[2-(oxan-2-yloxy)ethylsulfanylmethyl]cyclopropyl]acetic acid has a molecular weight of 274.38 g/mol, XLogP of 2.52, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[2-(oxan-2-yloxy)ethylsulfanylmethyl]cyclopropyl]acetic acid is sourced from PubChem (CID 65441696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).