1-methyl-4-[(Z)-2-octylsulfanylethenyl]sulfonylbenzene

C17H26O2S2 — CID 11393248

IUPAC1-methyl-4-[(Z)-2-octylsulfanylethenyl]sulfonylbenzene
SMILESCCCCCCCCS/C=C\S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C17H26O2S2/c1-3-4-5-6-7-8-13-20-14-15-21(18,19)17-11-9-16(2)10-12-17/h9-12,14-15H,3-8,13H2,1-2H3/b15-14-
InChIKeyDPAVYXGWWVRAMJ-PFONDFGASA-N
MW326.53 g/mol
LogP5.33
Rot. Bonds10

About 1-methyl-4-[(Z)-2-octylsulfanylethenyl]sulfonylbenzene

1-methyl-4-[(Z)-2-octylsulfanylethenyl]sulfonylbenzene (PubChem CID 11393248) has the molecular formula C17H26O2S2 and a molecular weight of 326.53 g/mol. Its IUPAC name is 1-methyl-4-[(Z)-2-octylsulfanylethenyl]sulfonylbenzene.

Molecular Properties

Compound Name1-methyl-4-[(Z)-2-octylsulfanylethenyl]sulfonylbenzene
PubChem CID11393248
Molecular FormulaC17H26O2S2
Molecular Weight326.53 g/mol
Exact Mass326.14
IUPAC Name1-methyl-4-[(Z)-2-octylsulfanylethenyl]sulfonylbenzene
SMILESCCCCCCCCS/C=C\S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C17H26O2S2/c1-3-4-5-6-7-8-13-20-14-15-21(18,19)17-11-9-16(2)10-12-17/h9-12,14-15H,3-8,13H2,1-2H3/b15-14-
InChIKeyDPAVYXGWWVRAMJ-PFONDFGASA-N
XLogP5.33
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500326.53
LogP ≤ 55.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 1-methyl-4-[(Z)-2-octylsulfanylethenyl]sulfonylbenzene with MolForge

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

Launch Full Analysis

Related Compounds

1-[(E)-dec-1-enyl]sulfonyl-4-methylbenzene
CID 12578443
1-heptylsulfanylsulfonyl-4-methylbenzene
CID 11335169
1-[(E)-hex-1-enyl]sulfonyl-4-methylbenzene
CID 12556455
2-[[(Z)-2-(4-methylphenyl)sulfonylethenyl]sulfanylmethyl]furan
CID 10851342
1-methyl-4-[(1E,3E)-4-(4-methylphenyl)sulfonylbuta-1,3-dienyl]sulfonylbenzene
CID 10570649
1-methyl-4-(1-octylcyclopropyl)sulfonylbenzene
CID 10448022
1-[(E)-2-fluoroethenyl]sulfonyl-4-methylbenzene
CID 13418310
1-(4-methylphenyl)sulfonyloxydec-1-enyl 4-methylbenzenesulfonate
CID 135012880
4-methylbenzenesulfonate;tetrahexylazanium
CID 14367752
4-methylbenzenesulfonic acid;undecan-1-ol
CID 71361989
N,N-dimethylmethanamine;hexadecyl 4-methylbenzenesulfonate
CID 87071404
4-methylbenzenesulfonate;triethyl(octyl)azanium
CID 87092666

Frequently Asked Questions

What is the IUPAC name of 1-methyl-4-[(Z)-2-octylsulfanylethenyl]sulfonylbenzene?
The IUPAC name of 1-methyl-4-[(Z)-2-octylsulfanylethenyl]sulfonylbenzene (CID 11393248) is 1-methyl-4-[(Z)-2-octylsulfanylethenyl]sulfonylbenzene.
What is the SMILES notation for 1-methyl-4-[(Z)-2-octylsulfanylethenyl]sulfonylbenzene?
The canonical SMILES for 1-methyl-4-[(Z)-2-octylsulfanylethenyl]sulfonylbenzene is CCCCCCCCS/C=C\S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of 1-methyl-4-[(Z)-2-octylsulfanylethenyl]sulfonylbenzene?
The InChIKey is DPAVYXGWWVRAMJ-PFONDFGASA-N. The full InChI is InChI=1S/C17H26O2S2/c1-3-4-5-6-7-8-13-20-14-15-21(18,19)17-11-9-16(2)10-12-17/h9-12,14-15H,3-8,13H2,1-2H3/b15-14-.
What are the key properties of 1-methyl-4-[(Z)-2-octylsulfanylethenyl]sulfonylbenzene?
1-methyl-4-[(Z)-2-octylsulfanylethenyl]sulfonylbenzene has a molecular weight of 326.53 g/mol, XLogP of 5.33, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-4-[(Z)-2-octylsulfanylethenyl]sulfonylbenzene is sourced from PubChem (CID 11393248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).