4-(1-carboxyethylsulfanyl)-2-ethylcyclohexa-1,3-diene-1-carboxylic acid

C12H16O4S — CID 70196936

IUPAC4-(1-carboxyethylsulfanyl)-2-ethylcyclohexa-1,3-diene-1-carboxylic acid
SMILESCCC1=C(C(=O)O)CCC(SC(C)C(=O)O)=C1
InChIInChI=1S/C12H16O4S/c1-3-8-6-9(17-7(2)11(13)14)4-5-10(8)12(15)16/h6-7H,3-5H2,1-2H3,(H,13,14)(H,15,16)
InChIKeyDLCUWMUEQIORPC-UHFFFAOYSA-N
MW256.32 g/mol
LogP2.66
Rot. Bonds5

About 4-(1-carboxyethylsulfanyl)-2-ethylcyclohexa-1,3-diene-1-carboxylic acid

4-(1-carboxyethylsulfanyl)-2-ethylcyclohexa-1,3-diene-1-carboxylic acid (PubChem CID 70196936) has the molecular formula C12H16O4S and a molecular weight of 256.32 g/mol. Its IUPAC name is 4-(1-carboxyethylsulfanyl)-2-ethylcyclohexa-1,3-diene-1-carboxylic acid.

Molecular Properties

Compound Name4-(1-carboxyethylsulfanyl)-2-ethylcyclohexa-1,3-diene-1-carboxylic acid
PubChem CID70196936
Molecular FormulaC12H16O4S
Molecular Weight256.32 g/mol
Exact Mass256.08
IUPAC Name4-(1-carboxyethylsulfanyl)-2-ethylcyclohexa-1,3-diene-1-carboxylic acid
SMILESCCC1=C(C(=O)O)CCC(SC(C)C(=O)O)=C1
InChIInChI=1S/C12H16O4S/c1-3-8-6-9(17-7(2)11(13)14)4-5-10(8)12(15)16/h6-7H,3-5H2,1-2H3,(H,13,14)(H,15,16)
InChIKeyDLCUWMUEQIORPC-UHFFFAOYSA-N
XLogP2.66
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.32
LogP ≤ 52.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 4-(1-carboxyethylsulfanyl)-2-ethylcyclohexa-1,3-diene-1-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-(1-carboxyethylsulfanyl)-2-ethylcyclohexa-1,3-diene-1-carboxylic acid?
The IUPAC name of 4-(1-carboxyethylsulfanyl)-2-ethylcyclohexa-1,3-diene-1-carboxylic acid (CID 70196936) is 4-(1-carboxyethylsulfanyl)-2-ethylcyclohexa-1,3-diene-1-carboxylic acid.
What is the SMILES notation for 4-(1-carboxyethylsulfanyl)-2-ethylcyclohexa-1,3-diene-1-carboxylic acid?
The canonical SMILES for 4-(1-carboxyethylsulfanyl)-2-ethylcyclohexa-1,3-diene-1-carboxylic acid is CCC1=C(C(=O)O)CCC(SC(C)C(=O)O)=C1.
What is the InChIKey of 4-(1-carboxyethylsulfanyl)-2-ethylcyclohexa-1,3-diene-1-carboxylic acid?
The InChIKey is DLCUWMUEQIORPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16O4S/c1-3-8-6-9(17-7(2)11(13)14)4-5-10(8)12(15)16/h6-7H,3-5H2,1-2H3,(H,13,14)(H,15,16).
What are the key properties of 4-(1-carboxyethylsulfanyl)-2-ethylcyclohexa-1,3-diene-1-carboxylic acid?
4-(1-carboxyethylsulfanyl)-2-ethylcyclohexa-1,3-diene-1-carboxylic acid has a molecular weight of 256.32 g/mol, XLogP of 2.66, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-carboxyethylsulfanyl)-2-ethylcyclohexa-1,3-diene-1-carboxylic acid is sourced from PubChem (CID 70196936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).