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

C11H14O4S — CID 70196003

IUPAC4-(1-carboxyethylsulfanyl)-2-methylcyclohexa-1,3-diene-1-carboxylic acid
SMILESCC1=C(C(=O)O)CCC(SC(C)C(=O)O)=C1
InChIInChI=1S/C11H14O4S/c1-6-5-8(16-7(2)10(12)13)3-4-9(6)11(14)15/h5,7H,3-4H2,1-2H3,(H,12,13)(H,14,15)
InChIKeyXONRKZZHPVWSGG-UHFFFAOYSA-N
MW242.30 g/mol
LogP2.27
Rot. Bonds4

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

4-(1-carboxyethylsulfanyl)-2-methylcyclohexa-1,3-diene-1-carboxylic acid (PubChem CID 70196003) has the molecular formula C11H14O4S and a molecular weight of 242.30 g/mol. Its IUPAC name is 4-(1-carboxyethylsulfanyl)-2-methylcyclohexa-1,3-diene-1-carboxylic acid.

Molecular Properties

Compound Name4-(1-carboxyethylsulfanyl)-2-methylcyclohexa-1,3-diene-1-carboxylic acid
PubChem CID70196003
Molecular FormulaC11H14O4S
Molecular Weight242.30 g/mol
Exact Mass242.06
IUPAC Name4-(1-carboxyethylsulfanyl)-2-methylcyclohexa-1,3-diene-1-carboxylic acid
SMILESCC1=C(C(=O)O)CCC(SC(C)C(=O)O)=C1
InChIInChI=1S/C11H14O4S/c1-6-5-8(16-7(2)10(12)13)3-4-9(6)11(14)15/h5,7H,3-4H2,1-2H3,(H,12,13)(H,14,15)
InChIKeyXONRKZZHPVWSGG-UHFFFAOYSA-N
XLogP2.27
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.30
LogP ≤ 52.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-(1-carboxyethylsulfanyl)-2-methylcyclohexa-1,3-diene-1-carboxylic acid?
The IUPAC name of 4-(1-carboxyethylsulfanyl)-2-methylcyclohexa-1,3-diene-1-carboxylic acid (CID 70196003) is 4-(1-carboxyethylsulfanyl)-2-methylcyclohexa-1,3-diene-1-carboxylic acid.
What is the SMILES notation for 4-(1-carboxyethylsulfanyl)-2-methylcyclohexa-1,3-diene-1-carboxylic acid?
The canonical SMILES for 4-(1-carboxyethylsulfanyl)-2-methylcyclohexa-1,3-diene-1-carboxylic acid is CC1=C(C(=O)O)CCC(SC(C)C(=O)O)=C1.
What is the InChIKey of 4-(1-carboxyethylsulfanyl)-2-methylcyclohexa-1,3-diene-1-carboxylic acid?
The InChIKey is XONRKZZHPVWSGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14O4S/c1-6-5-8(16-7(2)10(12)13)3-4-9(6)11(14)15/h5,7H,3-4H2,1-2H3,(H,12,13)(H,14,15).
What are the key properties of 4-(1-carboxyethylsulfanyl)-2-methylcyclohexa-1,3-diene-1-carboxylic acid?
4-(1-carboxyethylsulfanyl)-2-methylcyclohexa-1,3-diene-1-carboxylic acid has a molecular weight of 242.30 g/mol, XLogP of 2.27, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-carboxyethylsulfanyl)-2-methylcyclohexa-1,3-diene-1-carboxylic acid is sourced from PubChem (CID 70196003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).