2,2-dimethylpropane;ethene;heptyl-dimethylidene-(4-methylphenyl)-λ6-sulfane

C23H42S — CID 143231657

IUPAC2,2-dimethylpropane;ethene;heptyl-dimethylidene-(4-methylphenyl)-λ6-sulfane
SMILESC=C.C=S(=C)(CCCCCCC)c1ccc(C)cc1.CC(C)(C)C
InChIInChI=1S/C16H26S.C5H12.C2H4/c1-5-6-7-8-9-14-17(3,4)16-12-10-15(2)11-13-16;1-5(2,3)4;1-2/h10-13H,3-9,14H2,1-2H3;1-4H3;1-2H2
InChIKeyMPPTWJPJAHBSAT-UHFFFAOYSA-N
MW350.66 g/mol
LogP7.85
Rot. Bonds7

About 2,2-dimethylpropane;ethene;heptyl-dimethylidene-(4-methylphenyl)-λ6-sulfane

2,2-dimethylpropane;ethene;heptyl-dimethylidene-(4-methylphenyl)-λ6-sulfane (PubChem CID 143231657) has the molecular formula C23H42S and a molecular weight of 350.66 g/mol. Its IUPAC name is 2,2-dimethylpropane;ethene;heptyl-dimethylidene-(4-methylphenyl)-λ6-sulfane.

Molecular Properties

Compound Name2,2-dimethylpropane;ethene;heptyl-dimethylidene-(4-methylphenyl)-λ6-sulfane
PubChem CID143231657
Molecular FormulaC23H42S
Molecular Weight350.66 g/mol
Exact Mass350.30
IUPAC Name2,2-dimethylpropane;ethene;heptyl-dimethylidene-(4-methylphenyl)-λ6-sulfane
SMILESC=C.C=S(=C)(CCCCCCC)c1ccc(C)cc1.CC(C)(C)C
InChIInChI=1S/C16H26S.C5H12.C2H4/c1-5-6-7-8-9-14-17(3,4)16-12-10-15(2)11-13-16;1-5(2,3)4;1-2/h10-13H,3-9,14H2,1-2H3;1-4H3;1-2H2
InChIKeyMPPTWJPJAHBSAT-UHFFFAOYSA-N
XLogP7.85
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500350.66
LogP ≤ 57.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

formaldehyde;hexane;1,4-xylene
CID 143308406
2-(4-methylphenyl)octan-2-ol
CID 65144778
4-methylbenzenesulfonic acid;2-methylnonadecan-2-amine
CID 173459003
1-methyl-4-[16-(4-methylphenyl)sulfonylhexadecylsulfonyl]benzene
CID 67740861
1-methyl-4-[19-(4-methylphenyl)sulfonylnonadecylsulfonyl]benzene
CID 67740848
1-methyl-4-[2-[4-[2-(4-nonylphenyl)propan-2-yl]phenyl]propan-2-yl]benzene
CID 159793185
[(4-methylphenyl)-diphenyl-λ4-sulfanyl] octane-1-sulfonate
CID 87491610
4-methyl-N-(2-methylheptan-2-yl)benzenesulfonamide
CID 86230028
4-methylbenzenesulfonate;tetrahexylazanium
CID 14367752
1-heptylsulfanylsulfonyl-4-methylbenzene
CID 11335169
4-methylbenzenesulfonic acid;undecan-1-ol
CID 71361989
(4-methylphenyl) decane-1-sulfonate
CID 87380183

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethylpropane;ethene;heptyl-dimethylidene-(4-methylphenyl)-λ6-sulfane?
The IUPAC name of 2,2-dimethylpropane;ethene;heptyl-dimethylidene-(4-methylphenyl)-λ6-sulfane (CID 143231657) is 2,2-dimethylpropane;ethene;heptyl-dimethylidene-(4-methylphenyl)-λ6-sulfane.
What is the SMILES notation for 2,2-dimethylpropane;ethene;heptyl-dimethylidene-(4-methylphenyl)-λ6-sulfane?
The canonical SMILES for 2,2-dimethylpropane;ethene;heptyl-dimethylidene-(4-methylphenyl)-λ6-sulfane is C=C.C=S(=C)(CCCCCCC)c1ccc(C)cc1.CC(C)(C)C.
What is the InChIKey of 2,2-dimethylpropane;ethene;heptyl-dimethylidene-(4-methylphenyl)-λ6-sulfane?
The InChIKey is MPPTWJPJAHBSAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26S.C5H12.C2H4/c1-5-6-7-8-9-14-17(3,4)16-12-10-15(2)11-13-16;1-5(2,3)4;1-2/h10-13H,3-9,14H2,1-2H3;1-4H3;1-2H2.
What are the key properties of 2,2-dimethylpropane;ethene;heptyl-dimethylidene-(4-methylphenyl)-λ6-sulfane?
2,2-dimethylpropane;ethene;heptyl-dimethylidene-(4-methylphenyl)-λ6-sulfane has a molecular weight of 350.66 g/mol, XLogP of 7.85, 7 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethylpropane;ethene;heptyl-dimethylidene-(4-methylphenyl)-λ6-sulfane is sourced from PubChem (CID 143231657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).