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

C13H24O4S — CID 81093221

IUPAC2-[1-(3,3-diethoxypropylsulfanylmethyl)cyclopropyl]acetic acid
SMILESCCOC(CCSCC1(CC(=O)O)CC1)OCC
InChIInChI=1S/C13H24O4S/c1-3-16-12(17-4-2)5-8-18-10-13(6-7-13)9-11(14)15/h12H,3-10H2,1-2H3,(H,14,15)
InChIKeyFLKZSASXVXEMLA-UHFFFAOYSA-N
MW276.40 g/mol
LogP2.76
Rot. Bonds11

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

2-[1-(3,3-diethoxypropylsulfanylmethyl)cyclopropyl]acetic acid (PubChem CID 81093221) has the molecular formula C13H24O4S and a molecular weight of 276.40 g/mol. Its IUPAC name is 2-[1-(3,3-diethoxypropylsulfanylmethyl)cyclopropyl]acetic acid.

Molecular Properties

Compound Name2-[1-(3,3-diethoxypropylsulfanylmethyl)cyclopropyl]acetic acid
PubChem CID81093221
Molecular FormulaC13H24O4S
Molecular Weight276.40 g/mol
Exact Mass276.14
IUPAC Name2-[1-(3,3-diethoxypropylsulfanylmethyl)cyclopropyl]acetic acid
SMILESCCOC(CCSCC1(CC(=O)O)CC1)OCC
InChIInChI=1S/C13H24O4S/c1-3-16-12(17-4-2)5-8-18-10-13(6-7-13)9-11(14)15/h12H,3-10H2,1-2H3,(H,14,15)
InChIKeyFLKZSASXVXEMLA-UHFFFAOYSA-N
XLogP2.76
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.40
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[1-(3,3-diethoxypropylsulfanylmethyl)cyclopropyl]acetic acid?
The IUPAC name of 2-[1-(3,3-diethoxypropylsulfanylmethyl)cyclopropyl]acetic acid (CID 81093221) is 2-[1-(3,3-diethoxypropylsulfanylmethyl)cyclopropyl]acetic acid.
What is the SMILES notation for 2-[1-(3,3-diethoxypropylsulfanylmethyl)cyclopropyl]acetic acid?
The canonical SMILES for 2-[1-(3,3-diethoxypropylsulfanylmethyl)cyclopropyl]acetic acid is CCOC(CCSCC1(CC(=O)O)CC1)OCC.
What is the InChIKey of 2-[1-(3,3-diethoxypropylsulfanylmethyl)cyclopropyl]acetic acid?
The InChIKey is FLKZSASXVXEMLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24O4S/c1-3-16-12(17-4-2)5-8-18-10-13(6-7-13)9-11(14)15/h12H,3-10H2,1-2H3,(H,14,15).
What are the key properties of 2-[1-(3,3-diethoxypropylsulfanylmethyl)cyclopropyl]acetic acid?
2-[1-(3,3-diethoxypropylsulfanylmethyl)cyclopropyl]acetic acid has a molecular weight of 276.40 g/mol, XLogP of 2.76, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(3,3-diethoxypropylsulfanylmethyl)cyclopropyl]acetic acid is sourced from PubChem (CID 81093221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).