3-methyl-1-sulfanylcyclohex-4-ene-1,3-dicarboxylic acid

C9H12O4S — CID 150252255

IUPAC3-methyl-1-sulfanylcyclohex-4-ene-1,3-dicarboxylic acid
SMILESCC1(C(=O)O)C=CCC(S)(C(=O)O)C1
InChIInChI=1S/C9H12O4S/c1-8(6(10)11)3-2-4-9(14,5-8)7(12)13/h2-3,14H,4-5H2,1H3,(H,10,11)(H,12,13)
InChIKeyFZURGPMXAIVASF-UHFFFAOYSA-N
MW216.26 g/mol
LogP1.18
Rot. Bonds2

About 3-methyl-1-sulfanylcyclohex-4-ene-1,3-dicarboxylic acid

3-methyl-1-sulfanylcyclohex-4-ene-1,3-dicarboxylic acid (PubChem CID 150252255) has the molecular formula C9H12O4S and a molecular weight of 216.26 g/mol. Its IUPAC name is 3-methyl-1-sulfanylcyclohex-4-ene-1,3-dicarboxylic acid.

Molecular Properties

Compound Name3-methyl-1-sulfanylcyclohex-4-ene-1,3-dicarboxylic acid
PubChem CID150252255
Molecular FormulaC9H12O4S
Molecular Weight216.26 g/mol
Exact Mass216.05
IUPAC Name3-methyl-1-sulfanylcyclohex-4-ene-1,3-dicarboxylic acid
SMILESCC1(C(=O)O)C=CCC(S)(C(=O)O)C1
InChIInChI=1S/C9H12O4S/c1-8(6(10)11)3-2-4-9(14,5-8)7(12)13/h2-3,14H,4-5H2,1H3,(H,10,11)(H,12,13)
InChIKeyFZURGPMXAIVASF-UHFFFAOYSA-N
XLogP1.18
TPSA74.60 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.26
LogP ≤ 51.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

3-methyl-1-propan-2-ylcyclohex-4-ene-1,3-dicarboxylic acid
CID 150580492
1-(2-bromophenyl)-3-methylcyclohex-4-ene-1,3-dicarboxylic acid
CID 150841991
1-(2,2-dimethylthiomorpholin-3-yl)-3-methylcyclohex-4-ene-1,3-dicarboxylic acid
CID 174881668
1-(5-chloro-2-phenoxyphenyl)-3-methylcyclohex-4-ene-1,3-dicarboxylic acid
CID 151941650
(1R,5R)-bicyclo[3.1.0]hex-2-ene-1,5-dicarboxylic acid
CID 131186543
4-chloro-1-methylcyclohexa-2,4-diene-1-carboxylic acid
CID 154273567
3-amino-1-methylcyclohexa-2,4-diene-1-carboxylic acid
CID 175581785
2-oxo-2-(1,2,2-trimethylcyclopent-3-en-1-yl)acetic acid
CID 55277575
1-(1-hydroxy-5,5-dimethylcyclohex-3-en-1-yl)ethanone
CID 45086440
1,4-dimethylcyclohexa-2,5-diene-1,4-dicarboxylic acid
CID 22340681
1,3-dimethylcyclobutane-1,3-dicarboxylic acid
CID 13026828
(1S,4R)-4-amino-1-methylcyclopent-2-ene-1-carboxylic acid;hydrochloride
CID 68909507

Frequently Asked Questions

What is the IUPAC name of 3-methyl-1-sulfanylcyclohex-4-ene-1,3-dicarboxylic acid?
The IUPAC name of 3-methyl-1-sulfanylcyclohex-4-ene-1,3-dicarboxylic acid (CID 150252255) is 3-methyl-1-sulfanylcyclohex-4-ene-1,3-dicarboxylic acid.
What is the SMILES notation for 3-methyl-1-sulfanylcyclohex-4-ene-1,3-dicarboxylic acid?
The canonical SMILES for 3-methyl-1-sulfanylcyclohex-4-ene-1,3-dicarboxylic acid is CC1(C(=O)O)C=CCC(S)(C(=O)O)C1.
What is the InChIKey of 3-methyl-1-sulfanylcyclohex-4-ene-1,3-dicarboxylic acid?
The InChIKey is FZURGPMXAIVASF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12O4S/c1-8(6(10)11)3-2-4-9(14,5-8)7(12)13/h2-3,14H,4-5H2,1H3,(H,10,11)(H,12,13).
What are the key properties of 3-methyl-1-sulfanylcyclohex-4-ene-1,3-dicarboxylic acid?
3-methyl-1-sulfanylcyclohex-4-ene-1,3-dicarboxylic acid has a molecular weight of 216.26 g/mol, XLogP of 1.18, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-sulfanylcyclohex-4-ene-1,3-dicarboxylic acid is sourced from PubChem (CID 150252255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).