4,6-dimethyl-2-(phenylsulfanylmethoxy)cyclohexa-3,6-diene-1,3-dicarboxylic acid

C17H18O5S — CID 70481808

IUPAC4,6-dimethyl-2-(phenylsulfanylmethoxy)cyclohexa-3,6-diene-1,3-dicarboxylic acid
SMILESCC1=C(C(=O)O)C(OCSc2ccccc2)C(C(=O)O)=C(C)C1
InChIInChI=1S/C17H18O5S/c1-10-8-11(2)14(17(20)21)15(13(10)16(18)19)22-9-23-12-6-4-3-5-7-12/h3-7,15H,8-9H2,1-2H3,(H,18,19)(H,20,21)
InChIKeyVBYFQFVSDPGGPX-UHFFFAOYSA-N
MW334.39 g/mol
LogP3.33
Rot. Bonds6

About 4,6-dimethyl-2-(phenylsulfanylmethoxy)cyclohexa-3,6-diene-1,3-dicarboxylic acid

4,6-dimethyl-2-(phenylsulfanylmethoxy)cyclohexa-3,6-diene-1,3-dicarboxylic acid (PubChem CID 70481808) has the molecular formula C17H18O5S and a molecular weight of 334.39 g/mol. Its IUPAC name is 4,6-dimethyl-2-(phenylsulfanylmethoxy)cyclohexa-3,6-diene-1,3-dicarboxylic acid.

Molecular Properties

Compound Name4,6-dimethyl-2-(phenylsulfanylmethoxy)cyclohexa-3,6-diene-1,3-dicarboxylic acid
PubChem CID70481808
Molecular FormulaC17H18O5S
Molecular Weight334.39 g/mol
Exact Mass334.09
IUPAC Name4,6-dimethyl-2-(phenylsulfanylmethoxy)cyclohexa-3,6-diene-1,3-dicarboxylic acid
SMILESCC1=C(C(=O)O)C(OCSc2ccccc2)C(C(=O)O)=C(C)C1
InChIInChI=1S/C17H18O5S/c1-10-8-11(2)14(17(20)21)15(13(10)16(18)19)22-9-23-12-6-4-3-5-7-12/h3-7,15H,8-9H2,1-2H3,(H,18,19)(H,20,21)
InChIKeyVBYFQFVSDPGGPX-UHFFFAOYSA-N
XLogP3.33
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.39
LogP ≤ 53.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4,6-dimethyl-2-(phenylsulfanylmethoxy)cyclohexa-3,6-diene-1,3-dicarboxylic acid?
The IUPAC name of 4,6-dimethyl-2-(phenylsulfanylmethoxy)cyclohexa-3,6-diene-1,3-dicarboxylic acid (CID 70481808) is 4,6-dimethyl-2-(phenylsulfanylmethoxy)cyclohexa-3,6-diene-1,3-dicarboxylic acid.
What is the SMILES notation for 4,6-dimethyl-2-(phenylsulfanylmethoxy)cyclohexa-3,6-diene-1,3-dicarboxylic acid?
The canonical SMILES for 4,6-dimethyl-2-(phenylsulfanylmethoxy)cyclohexa-3,6-diene-1,3-dicarboxylic acid is CC1=C(C(=O)O)C(OCSc2ccccc2)C(C(=O)O)=C(C)C1.
What is the InChIKey of 4,6-dimethyl-2-(phenylsulfanylmethoxy)cyclohexa-3,6-diene-1,3-dicarboxylic acid?
The InChIKey is VBYFQFVSDPGGPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18O5S/c1-10-8-11(2)14(17(20)21)15(13(10)16(18)19)22-9-23-12-6-4-3-5-7-12/h3-7,15H,8-9H2,1-2H3,(H,18,19)(H,20,21).
What are the key properties of 4,6-dimethyl-2-(phenylsulfanylmethoxy)cyclohexa-3,6-diene-1,3-dicarboxylic acid?
4,6-dimethyl-2-(phenylsulfanylmethoxy)cyclohexa-3,6-diene-1,3-dicarboxylic acid has a molecular weight of 334.39 g/mol, XLogP of 3.33, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4,6-dimethyl-2-(phenylsulfanylmethoxy)cyclohexa-3,6-diene-1,3-dicarboxylic acid is sourced from PubChem (CID 70481808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).