1-methyl-4-[(S)-1-[(S)-(4-methylphenyl)sulfinyl]tetradec-1-enylsulfinyl]benzene

C28H40O2S2 — CID 11328940

IUPAC1-methyl-4-[(S)-1-[(S)-(4-methylphenyl)sulfinyl]tetradec-1-enylsulfinyl]benzene
SMILESCCCCCCCCCCCCC=C([S@@](=O)c1ccc(C)cc1)[S@@](=O)c1ccc(C)cc1
InChIInChI=1S/C28H40O2S2/c1-4-5-6-7-8-9-10-11-12-13-14-15-28(31(29)26-20-16-24(2)17-21-26)32(30)27-22-18-25(3)19-23-27/h15-23H,4-14H2,1-3H3/t31-,32-/m0/s1
InChIKeyDCJQIIHMQDJNBU-ACHIHNKUSA-N
MW472.76 g/mol
LogP8.37
Rot. Bonds15

About 1-methyl-4-[(S)-1-[(S)-(4-methylphenyl)sulfinyl]tetradec-1-enylsulfinyl]benzene

1-methyl-4-[(S)-1-[(S)-(4-methylphenyl)sulfinyl]tetradec-1-enylsulfinyl]benzene (PubChem CID 11328940) has the molecular formula C28H40O2S2 and a molecular weight of 472.76 g/mol. Its IUPAC name is 1-methyl-4-[(S)-1-[(S)-(4-methylphenyl)sulfinyl]tetradec-1-enylsulfinyl]benzene.

Molecular Properties

Compound Name1-methyl-4-[(S)-1-[(S)-(4-methylphenyl)sulfinyl]tetradec-1-enylsulfinyl]benzene
PubChem CID11328940
Molecular FormulaC28H40O2S2
Molecular Weight472.76 g/mol
Exact Mass472.25
IUPAC Name1-methyl-4-[(S)-1-[(S)-(4-methylphenyl)sulfinyl]tetradec-1-enylsulfinyl]benzene
SMILESCCCCCCCCCCCCC=C([S@@](=O)c1ccc(C)cc1)[S@@](=O)c1ccc(C)cc1
InChIInChI=1S/C28H40O2S2/c1-4-5-6-7-8-9-10-11-12-13-14-15-28(31(29)26-20-16-24(2)17-21-26)32(30)27-22-18-25(3)19-23-27/h15-23H,4-14H2,1-3H3/t31-,32-/m0/s1
InChIKeyDCJQIIHMQDJNBU-ACHIHNKUSA-N
XLogP8.37
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds15
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.76
LogP ≤ 58.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 1-methyl-4-[(S)-1-[(S)-(4-methylphenyl)sulfinyl]tetradec-1-enylsulfinyl]benzene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-methyl-4-[(S)-1-[(S)-(4-methylphenyl)sulfinyl]tetradec-1-enylsulfinyl]benzene?
The IUPAC name of 1-methyl-4-[(S)-1-[(S)-(4-methylphenyl)sulfinyl]tetradec-1-enylsulfinyl]benzene (CID 11328940) is 1-methyl-4-[(S)-1-[(S)-(4-methylphenyl)sulfinyl]tetradec-1-enylsulfinyl]benzene.
What is the SMILES notation for 1-methyl-4-[(S)-1-[(S)-(4-methylphenyl)sulfinyl]tetradec-1-enylsulfinyl]benzene?
The canonical SMILES for 1-methyl-4-[(S)-1-[(S)-(4-methylphenyl)sulfinyl]tetradec-1-enylsulfinyl]benzene is CCCCCCCCCCCCC=C([S@@](=O)c1ccc(C)cc1)[S@@](=O)c1ccc(C)cc1.
What is the InChIKey of 1-methyl-4-[(S)-1-[(S)-(4-methylphenyl)sulfinyl]tetradec-1-enylsulfinyl]benzene?
The InChIKey is DCJQIIHMQDJNBU-ACHIHNKUSA-N. The full InChI is InChI=1S/C28H40O2S2/c1-4-5-6-7-8-9-10-11-12-13-14-15-28(31(29)26-20-16-24(2)17-21-26)32(30)27-22-18-25(3)19-23-27/h15-23H,4-14H2,1-3H3/t31-,32-/m0/s1.
What are the key properties of 1-methyl-4-[(S)-1-[(S)-(4-methylphenyl)sulfinyl]tetradec-1-enylsulfinyl]benzene?
1-methyl-4-[(S)-1-[(S)-(4-methylphenyl)sulfinyl]tetradec-1-enylsulfinyl]benzene has a molecular weight of 472.76 g/mol, XLogP of 8.37, 15 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-4-[(S)-1-[(S)-(4-methylphenyl)sulfinyl]tetradec-1-enylsulfinyl]benzene is sourced from PubChem (CID 11328940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).