2-methyl-1-(4-methylphenyl)sulfanylcyclohexa-3,5-diene-1,3-dicarboxylic acid;propan-2-one

C19H22O5S — CID 159143196

IUPAC2-methyl-1-(4-methylphenyl)sulfanylcyclohexa-3,5-diene-1,3-dicarboxylic acid;propan-2-one
SMILESCC(C)=O.Cc1ccc(SC2(C(=O)O)C=CC=C(C(=O)O)C2C)cc1
InChIInChI=1S/C16H16O4S.C3H6O/c1-10-5-7-12(8-6-10)21-16(15(19)20)9-3-4-13(11(16)2)14(17)18;1-3(2)4/h3-9,11H,1-2H3,(H,17,18)(H,19,20);1-2H3
InChIKeyKIIRAGPYXCALDO-UHFFFAOYSA-N
MW362.45 g/mol
LogP3.72
Rot. Bonds4

About 2-methyl-1-(4-methylphenyl)sulfanylcyclohexa-3,5-diene-1,3-dicarboxylic acid;propan-2-one

2-methyl-1-(4-methylphenyl)sulfanylcyclohexa-3,5-diene-1,3-dicarboxylic acid;propan-2-one (PubChem CID 159143196) has the molecular formula C19H22O5S and a molecular weight of 362.45 g/mol. Its IUPAC name is 2-methyl-1-(4-methylphenyl)sulfanylcyclohexa-3,5-diene-1,3-dicarboxylic acid;propan-2-one.

Molecular Properties

Compound Name2-methyl-1-(4-methylphenyl)sulfanylcyclohexa-3,5-diene-1,3-dicarboxylic acid;propan-2-one
PubChem CID159143196
Molecular FormulaC19H22O5S
Molecular Weight362.45 g/mol
Exact Mass362.12
IUPAC Name2-methyl-1-(4-methylphenyl)sulfanylcyclohexa-3,5-diene-1,3-dicarboxylic acid;propan-2-one
SMILESCC(C)=O.Cc1ccc(SC2(C(=O)O)C=CC=C(C(=O)O)C2C)cc1
InChIInChI=1S/C16H16O4S.C3H6O/c1-10-5-7-12(8-6-10)21-16(15(19)20)9-3-4-13(11(16)2)14(17)18;1-3(2)4/h3-9,11H,1-2H3,(H,17,18)(H,19,20);1-2H3
InChIKeyKIIRAGPYXCALDO-UHFFFAOYSA-N
XLogP3.72
TPSA91.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.45
LogP ≤ 53.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-(4-methylphenyl)sulfanylcyclohexa-3,5-diene-1,3-dicarboxylic acid;propan-2-one?
The IUPAC name of 2-methyl-1-(4-methylphenyl)sulfanylcyclohexa-3,5-diene-1,3-dicarboxylic acid;propan-2-one (CID 159143196) is 2-methyl-1-(4-methylphenyl)sulfanylcyclohexa-3,5-diene-1,3-dicarboxylic acid;propan-2-one.
What is the SMILES notation for 2-methyl-1-(4-methylphenyl)sulfanylcyclohexa-3,5-diene-1,3-dicarboxylic acid;propan-2-one?
The canonical SMILES for 2-methyl-1-(4-methylphenyl)sulfanylcyclohexa-3,5-diene-1,3-dicarboxylic acid;propan-2-one is CC(C)=O.Cc1ccc(SC2(C(=O)O)C=CC=C(C(=O)O)C2C)cc1.
What is the InChIKey of 2-methyl-1-(4-methylphenyl)sulfanylcyclohexa-3,5-diene-1,3-dicarboxylic acid;propan-2-one?
The InChIKey is KIIRAGPYXCALDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16O4S.C3H6O/c1-10-5-7-12(8-6-10)21-16(15(19)20)9-3-4-13(11(16)2)14(17)18;1-3(2)4/h3-9,11H,1-2H3,(H,17,18)(H,19,20);1-2H3.
What are the key properties of 2-methyl-1-(4-methylphenyl)sulfanylcyclohexa-3,5-diene-1,3-dicarboxylic acid;propan-2-one?
2-methyl-1-(4-methylphenyl)sulfanylcyclohexa-3,5-diene-1,3-dicarboxylic acid;propan-2-one has a molecular weight of 362.45 g/mol, XLogP of 3.72, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-(4-methylphenyl)sulfanylcyclohexa-3,5-diene-1,3-dicarboxylic acid;propan-2-one is sourced from PubChem (CID 159143196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).