1,2-dimethyl-4-sulfanylcyclohexa-3,5-diene-1,3-dicarboxylic acid

C10H12O4S — CID 152548765

IUPAC1,2-dimethyl-4-sulfanylcyclohexa-3,5-diene-1,3-dicarboxylic acid
SMILESCC1C(C(=O)O)=C(S)C=CC1(C)C(=O)O
InChIInChI=1S/C10H12O4S/c1-5-7(8(11)12)6(15)3-4-10(5,2)9(13)14/h3-5,15H,1-2H3,(H,11,12)(H,13,14)
InChIKeyYNAQBJWJZVQVTA-UHFFFAOYSA-N
MW228.27 g/mol
LogP1.55
Rot. Bonds2

About 1,2-dimethyl-4-sulfanylcyclohexa-3,5-diene-1,3-dicarboxylic acid

1,2-dimethyl-4-sulfanylcyclohexa-3,5-diene-1,3-dicarboxylic acid (PubChem CID 152548765) has the molecular formula C10H12O4S and a molecular weight of 228.27 g/mol. Its IUPAC name is 1,2-dimethyl-4-sulfanylcyclohexa-3,5-diene-1,3-dicarboxylic acid.

Molecular Properties

Compound Name1,2-dimethyl-4-sulfanylcyclohexa-3,5-diene-1,3-dicarboxylic acid
PubChem CID152548765
Molecular FormulaC10H12O4S
Molecular Weight228.27 g/mol
Exact Mass228.05
IUPAC Name1,2-dimethyl-4-sulfanylcyclohexa-3,5-diene-1,3-dicarboxylic acid
SMILESCC1C(C(=O)O)=C(S)C=CC1(C)C(=O)O
InChIInChI=1S/C10H12O4S/c1-5-7(8(11)12)6(15)3-4-10(5,2)9(13)14/h3-5,15H,1-2H3,(H,11,12)(H,13,14)
InChIKeyYNAQBJWJZVQVTA-UHFFFAOYSA-N
XLogP1.55
TPSA74.60 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.27
LogP ≤ 51.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1,4-dimethylcyclohexa-3,5-diene-1,2-dicarboxylic acid
CID 22496637
6-bromo-1,4-dimethylcyclohexa-2,4-diene-1-carboxylic acid
CID 176910476
4-methyl-3-nitrocyclohexa-1,5-diene-1,4-dicarboxylic acid
CID 86610496
6-chloro-1-methyl-4-phenylcyclohexa-2,4-diene-1-carboxylic acid
CID 170991470
3-(2-bromoethyl)-1,6-dimethylcyclohexa-2,4-diene-1-carboxylic acid
CID 174458258
(1S,2R)-2-methyl-1-piperidin-1-yl-1H-naphthalene-2-carboxylic acid
CID 10956621
2-methylcyclohexa-3,5-diene-1,1,3-tricarboxylic acid
CID 151386105
2-methoxy-1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid
CID 158246523
1-hydroxy-2-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid
CID 174332346
7,8-dimethylbicyclo[3.2.1]octa-2,4-diene-1,4-dicarboxylic acid
CID 118915912
1,4-dimethylcyclohexa-2,5-diene-1,4-dicarboxylic acid
CID 22340681
2-(3,4,4-trimethylcyclohexa-1,5-dien-1-yl)acetic acid
CID 89159187

Frequently Asked Questions

What is the IUPAC name of 1,2-dimethyl-4-sulfanylcyclohexa-3,5-diene-1,3-dicarboxylic acid?
The IUPAC name of 1,2-dimethyl-4-sulfanylcyclohexa-3,5-diene-1,3-dicarboxylic acid (CID 152548765) is 1,2-dimethyl-4-sulfanylcyclohexa-3,5-diene-1,3-dicarboxylic acid.
What is the SMILES notation for 1,2-dimethyl-4-sulfanylcyclohexa-3,5-diene-1,3-dicarboxylic acid?
The canonical SMILES for 1,2-dimethyl-4-sulfanylcyclohexa-3,5-diene-1,3-dicarboxylic acid is CC1C(C(=O)O)=C(S)C=CC1(C)C(=O)O.
What is the InChIKey of 1,2-dimethyl-4-sulfanylcyclohexa-3,5-diene-1,3-dicarboxylic acid?
The InChIKey is YNAQBJWJZVQVTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12O4S/c1-5-7(8(11)12)6(15)3-4-10(5,2)9(13)14/h3-5,15H,1-2H3,(H,11,12)(H,13,14).
What are the key properties of 1,2-dimethyl-4-sulfanylcyclohexa-3,5-diene-1,3-dicarboxylic acid?
1,2-dimethyl-4-sulfanylcyclohexa-3,5-diene-1,3-dicarboxylic acid has a molecular weight of 228.27 g/mol, XLogP of 1.55, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-dimethyl-4-sulfanylcyclohexa-3,5-diene-1,3-dicarboxylic acid is sourced from PubChem (CID 152548765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).