3-(4-ethoxycarbonyl-3-methylcyclohexa-1,3-dien-1-yl)sulfanylpropanoic acid

C13H18O4S — CID 11043831

IUPAC3-(4-ethoxycarbonyl-3-methylcyclohexa-1,3-dien-1-yl)sulfanylpropanoic acid
SMILESCCOC(=O)C1=C(C)C=C(SCCC(=O)O)CC1
InChIInChI=1S/C13H18O4S/c1-3-17-13(16)11-5-4-10(8-9(11)2)18-7-6-12(14)15/h8H,3-7H2,1-2H3,(H,14,15)
InChIKeyCFFUVHXGCIPFNC-UHFFFAOYSA-N
MW270.35 g/mol
LogP2.75
Rot. Bonds6

About 3-(4-ethoxycarbonyl-3-methylcyclohexa-1,3-dien-1-yl)sulfanylpropanoic acid

3-(4-ethoxycarbonyl-3-methylcyclohexa-1,3-dien-1-yl)sulfanylpropanoic acid (PubChem CID 11043831) has the molecular formula C13H18O4S and a molecular weight of 270.35 g/mol. Its IUPAC name is 3-(4-ethoxycarbonyl-3-methylcyclohexa-1,3-dien-1-yl)sulfanylpropanoic acid.

Molecular Properties

Compound Name3-(4-ethoxycarbonyl-3-methylcyclohexa-1,3-dien-1-yl)sulfanylpropanoic acid
PubChem CID11043831
Molecular FormulaC13H18O4S
Molecular Weight270.35 g/mol
Exact Mass270.09
IUPAC Name3-(4-ethoxycarbonyl-3-methylcyclohexa-1,3-dien-1-yl)sulfanylpropanoic acid
SMILESCCOC(=O)C1=C(C)C=C(SCCC(=O)O)CC1
InChIInChI=1S/C13H18O4S/c1-3-17-13(16)11-5-4-10(8-9(11)2)18-7-6-12(14)15/h8H,3-7H2,1-2H3,(H,14,15)
InChIKeyCFFUVHXGCIPFNC-UHFFFAOYSA-N
XLogP2.75
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
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 3-(4-ethoxycarbonyl-3-methylcyclohexa-1,3-dien-1-yl)sulfanylpropanoic acid?
The IUPAC name of 3-(4-ethoxycarbonyl-3-methylcyclohexa-1,3-dien-1-yl)sulfanylpropanoic acid (CID 11043831) is 3-(4-ethoxycarbonyl-3-methylcyclohexa-1,3-dien-1-yl)sulfanylpropanoic acid.
What is the SMILES notation for 3-(4-ethoxycarbonyl-3-methylcyclohexa-1,3-dien-1-yl)sulfanylpropanoic acid?
The canonical SMILES for 3-(4-ethoxycarbonyl-3-methylcyclohexa-1,3-dien-1-yl)sulfanylpropanoic acid is CCOC(=O)C1=C(C)C=C(SCCC(=O)O)CC1.
What is the InChIKey of 3-(4-ethoxycarbonyl-3-methylcyclohexa-1,3-dien-1-yl)sulfanylpropanoic acid?
The InChIKey is CFFUVHXGCIPFNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18O4S/c1-3-17-13(16)11-5-4-10(8-9(11)2)18-7-6-12(14)15/h8H,3-7H2,1-2H3,(H,14,15).
What are the key properties of 3-(4-ethoxycarbonyl-3-methylcyclohexa-1,3-dien-1-yl)sulfanylpropanoic acid?
3-(4-ethoxycarbonyl-3-methylcyclohexa-1,3-dien-1-yl)sulfanylpropanoic acid has a molecular weight of 270.35 g/mol, XLogP of 2.75, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-ethoxycarbonyl-3-methylcyclohexa-1,3-dien-1-yl)sulfanylpropanoic acid is sourced from PubChem (CID 11043831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).