1-methyl-4-[2-methyl-2-(2-methylpropylsulfanyl)propyl]sulfonylbenzene

C15H24O2S2 — CID 13216118

IUPAC1-methyl-4-[2-methyl-2-(2-methylpropylsulfanyl)propyl]sulfonylbenzene
SMILESCc1ccc(S(=O)(=O)CC(C)(C)SCC(C)C)cc1
InChIInChI=1S/C15H24O2S2/c1-12(2)10-18-15(4,5)11-19(16,17)14-8-6-13(3)7-9-14/h6-9,12H,10-11H2,1-5H3
InChIKeyNGLJYGYONPNWOW-UHFFFAOYSA-N
MW300.49 g/mol
LogP3.94
Rot. Bonds6

About 1-methyl-4-[2-methyl-2-(2-methylpropylsulfanyl)propyl]sulfonylbenzene

1-methyl-4-[2-methyl-2-(2-methylpropylsulfanyl)propyl]sulfonylbenzene (PubChem CID 13216118) has the molecular formula C15H24O2S2 and a molecular weight of 300.49 g/mol. Its IUPAC name is 1-methyl-4-[2-methyl-2-(2-methylpropylsulfanyl)propyl]sulfonylbenzene.

Molecular Properties

Compound Name1-methyl-4-[2-methyl-2-(2-methylpropylsulfanyl)propyl]sulfonylbenzene
PubChem CID13216118
Molecular FormulaC15H24O2S2
Molecular Weight300.49 g/mol
Exact Mass300.12
IUPAC Name1-methyl-4-[2-methyl-2-(2-methylpropylsulfanyl)propyl]sulfonylbenzene
SMILESCc1ccc(S(=O)(=O)CC(C)(C)SCC(C)C)cc1
InChIInChI=1S/C15H24O2S2/c1-12(2)10-18-15(4,5)11-19(16,17)14-8-6-13(3)7-9-14/h6-9,12H,10-11H2,1-5H3
InChIKeyNGLJYGYONPNWOW-UHFFFAOYSA-N
XLogP3.94
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.49
LogP ≤ 53.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 1-methyl-4-[2-methyl-2-(2-methylpropylsulfanyl)propyl]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-(2-tert-butylsulfanylethylsulfonyl)-4-methylbenzene
CID 71325415
ethane;(4-methylphenyl)sulfonylmethylazanium
CID 145005108
ethane;1-ethylsulfonyl-4-methylbenzene
CID 142583091
(4-methylphenyl)sulfonylmethanesulfonyl iodide
CID 91415915
methyl 2-iodo-2-methyl-3-(4-methylphenyl)sulfonylpropanoate
CID 14112888
[2-hydroxy-3-(4-methylphenyl)sulfonylpropyl] thiocyanate
CID 15054848
1-(2,2-diiodoethylsulfonyl)-4-methylbenzene
CID 10993804
(2R)-N,N-dimethyl-1-(4-methylphenyl)sulfonylpropan-2-amine
CID 169438793
[(2R)-3,3-dimethyl-1-(4-methylphenyl)sulfonylbutan-2-yl]hydrazine
CID 124633956
1-(3,7-dimethyloctylsulfonyl)-4-methylbenzene
CID 70500415
1-methyl-4-[19-(4-methylphenyl)sulfonylnonadecylsulfonyl]benzene
CID 67740848
1-methyl-4-[16-(4-methylphenyl)sulfonylhexadecylsulfonyl]benzene
CID 67740861

Frequently Asked Questions

What is the IUPAC name of 1-methyl-4-[2-methyl-2-(2-methylpropylsulfanyl)propyl]sulfonylbenzene?
The IUPAC name of 1-methyl-4-[2-methyl-2-(2-methylpropylsulfanyl)propyl]sulfonylbenzene (CID 13216118) is 1-methyl-4-[2-methyl-2-(2-methylpropylsulfanyl)propyl]sulfonylbenzene.
What is the SMILES notation for 1-methyl-4-[2-methyl-2-(2-methylpropylsulfanyl)propyl]sulfonylbenzene?
The canonical SMILES for 1-methyl-4-[2-methyl-2-(2-methylpropylsulfanyl)propyl]sulfonylbenzene is Cc1ccc(S(=O)(=O)CC(C)(C)SCC(C)C)cc1.
What is the InChIKey of 1-methyl-4-[2-methyl-2-(2-methylpropylsulfanyl)propyl]sulfonylbenzene?
The InChIKey is NGLJYGYONPNWOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24O2S2/c1-12(2)10-18-15(4,5)11-19(16,17)14-8-6-13(3)7-9-14/h6-9,12H,10-11H2,1-5H3.
What are the key properties of 1-methyl-4-[2-methyl-2-(2-methylpropylsulfanyl)propyl]sulfonylbenzene?
1-methyl-4-[2-methyl-2-(2-methylpropylsulfanyl)propyl]sulfonylbenzene has a molecular weight of 300.49 g/mol, XLogP of 3.94, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-4-[2-methyl-2-(2-methylpropylsulfanyl)propyl]sulfonylbenzene is sourced from PubChem (CID 13216118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).