2-(3-ethyl-4-methoxycarbonylcyclohexa-1,3-dien-1-yl)sulfanylpropanoic acid

C13H18O4S — CID 19593673

IUPAC2-(3-ethyl-4-methoxycarbonylcyclohexa-1,3-dien-1-yl)sulfanylpropanoic acid
SMILESCCC1=C(C(=O)OC)CCC(SC(C)C(=O)O)=C1
InChIInChI=1S/C13H18O4S/c1-4-9-7-10(18-8(2)12(14)15)5-6-11(9)13(16)17-3/h7-8H,4-6H2,1-3H3,(H,14,15)
InChIKeyDLMAQHNWFNQYSF-UHFFFAOYSA-N
MW270.35 g/mol
LogP2.75
Rot. Bonds5

About 2-(3-ethyl-4-methoxycarbonylcyclohexa-1,3-dien-1-yl)sulfanylpropanoic acid

2-(3-ethyl-4-methoxycarbonylcyclohexa-1,3-dien-1-yl)sulfanylpropanoic acid (PubChem CID 19593673) has the molecular formula C13H18O4S and a molecular weight of 270.35 g/mol. Its IUPAC name is 2-(3-ethyl-4-methoxycarbonylcyclohexa-1,3-dien-1-yl)sulfanylpropanoic acid.

Molecular Properties

Compound Name2-(3-ethyl-4-methoxycarbonylcyclohexa-1,3-dien-1-yl)sulfanylpropanoic acid
PubChem CID19593673
Molecular FormulaC13H18O4S
Molecular Weight270.35 g/mol
Exact Mass270.09
IUPAC Name2-(3-ethyl-4-methoxycarbonylcyclohexa-1,3-dien-1-yl)sulfanylpropanoic acid
SMILESCCC1=C(C(=O)OC)CCC(SC(C)C(=O)O)=C1
InChIInChI=1S/C13H18O4S/c1-4-9-7-10(18-8(2)12(14)15)5-6-11(9)13(16)17-3/h7-8H,4-6H2,1-3H3,(H,14,15)
InChIKeyDLMAQHNWFNQYSF-UHFFFAOYSA-N
XLogP2.75
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.35
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(3-ethyl-4-methoxycarbonylcyclohexa-1,3-dien-1-yl)sulfanylpropanoic acid?
The IUPAC name of 2-(3-ethyl-4-methoxycarbonylcyclohexa-1,3-dien-1-yl)sulfanylpropanoic acid (CID 19593673) is 2-(3-ethyl-4-methoxycarbonylcyclohexa-1,3-dien-1-yl)sulfanylpropanoic acid.
What is the SMILES notation for 2-(3-ethyl-4-methoxycarbonylcyclohexa-1,3-dien-1-yl)sulfanylpropanoic acid?
The canonical SMILES for 2-(3-ethyl-4-methoxycarbonylcyclohexa-1,3-dien-1-yl)sulfanylpropanoic acid is CCC1=C(C(=O)OC)CCC(SC(C)C(=O)O)=C1.
What is the InChIKey of 2-(3-ethyl-4-methoxycarbonylcyclohexa-1,3-dien-1-yl)sulfanylpropanoic acid?
The InChIKey is DLMAQHNWFNQYSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18O4S/c1-4-9-7-10(18-8(2)12(14)15)5-6-11(9)13(16)17-3/h7-8H,4-6H2,1-3H3,(H,14,15).
What are the key properties of 2-(3-ethyl-4-methoxycarbonylcyclohexa-1,3-dien-1-yl)sulfanylpropanoic acid?
2-(3-ethyl-4-methoxycarbonylcyclohexa-1,3-dien-1-yl)sulfanylpropanoic acid has a molecular weight of 270.35 g/mol, XLogP of 2.75, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-ethyl-4-methoxycarbonylcyclohexa-1,3-dien-1-yl)sulfanylpropanoic acid is sourced from PubChem (CID 19593673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).