1-methyl-4-[(1R,2R)-2-methyl-1-methylsulfanylhexyl]sulfonylbenzene

C15H24O2S2 — CID 10590369

IUPAC1-methyl-4-[(1R,2R)-2-methyl-1-methylsulfanylhexyl]sulfonylbenzene
SMILESCCCC[C@@H](C)[C@H](SC)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C15H24O2S2/c1-5-6-7-13(3)15(18-4)19(16,17)14-10-8-12(2)9-11-14/h8-11,13,15H,5-7H2,1-4H3/t13-,15-/m1/s1
InChIKeyCUCUQPBDFSSONW-UKRRQHHQSA-N
MW300.49 g/mol
LogP4.28
Rot. Bonds7

About 1-methyl-4-[(1R,2R)-2-methyl-1-methylsulfanylhexyl]sulfonylbenzene

1-methyl-4-[(1R,2R)-2-methyl-1-methylsulfanylhexyl]sulfonylbenzene (PubChem CID 10590369) has the molecular formula C15H24O2S2 and a molecular weight of 300.49 g/mol. Its IUPAC name is 1-methyl-4-[(1R,2R)-2-methyl-1-methylsulfanylhexyl]sulfonylbenzene.

Molecular Properties

Compound Name1-methyl-4-[(1R,2R)-2-methyl-1-methylsulfanylhexyl]sulfonylbenzene
PubChem CID10590369
Molecular FormulaC15H24O2S2
Molecular Weight300.49 g/mol
Exact Mass300.12
IUPAC Name1-methyl-4-[(1R,2R)-2-methyl-1-methylsulfanylhexyl]sulfonylbenzene
SMILESCCCC[C@@H](C)[C@H](SC)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C15H24O2S2/c1-5-6-7-13(3)15(18-4)19(16,17)14-10-8-12(2)9-11-14/h8-11,13,15H,5-7H2,1-4H3/t13-,15-/m1/s1
InChIKeyCUCUQPBDFSSONW-UKRRQHHQSA-N
XLogP4.28
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.49
LogP ≤ 54.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-methyl-4-[(1R,2S)-2-methyl-1-methylsulfanylhexyl]sulfonylbenzene
CID 101018496
1-[(2R)-heptan-2-yl]sulfonyl-4-methylbenzene
CID 132821411
1-(4-methylphenyl)sulfonyl-1-methylsulfanyltridecan-2-one
CID 12957087
1-methyl-4-(3-methylheptylsulfonyl)benzene
CID 131995099
1-methyl-4-[(2S)-tetradecan-2-yl]sulfanylsulfonylbenzene
CID 97299569
2-(benzenesulfonyl)heptan-3-yl 4-methylbenzenesulfonate
CID 12776927
[(3R,7S)-3,7-dimethylundecyl] 4-methylbenzenesulfonate
CID 134888943
ethyl 2-(4-methylphenyl)sulfonylpropanoate
CID 10848678
heptan-2-ol;4-methylbenzenesulfonic acid
CID 71366776
[(4S)-3-methyl-1-oxooctan-4-yl] 4-methylbenzenesulfonate
CID 88597348
1-(4-methylphenyl)sulfanyl-1-(4-methylphenyl)sulfonylpropan-2-ol
CID 10088396
2-[(4-methylphenyl)sulfonylamino]hexyl thiocyanate
CID 86074061

Frequently Asked Questions

What is the IUPAC name of 1-methyl-4-[(1R,2R)-2-methyl-1-methylsulfanylhexyl]sulfonylbenzene?
The IUPAC name of 1-methyl-4-[(1R,2R)-2-methyl-1-methylsulfanylhexyl]sulfonylbenzene (CID 10590369) is 1-methyl-4-[(1R,2R)-2-methyl-1-methylsulfanylhexyl]sulfonylbenzene.
What is the SMILES notation for 1-methyl-4-[(1R,2R)-2-methyl-1-methylsulfanylhexyl]sulfonylbenzene?
The canonical SMILES for 1-methyl-4-[(1R,2R)-2-methyl-1-methylsulfanylhexyl]sulfonylbenzene is CCCC[C@@H](C)[C@H](SC)S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of 1-methyl-4-[(1R,2R)-2-methyl-1-methylsulfanylhexyl]sulfonylbenzene?
The InChIKey is CUCUQPBDFSSONW-UKRRQHHQSA-N. The full InChI is InChI=1S/C15H24O2S2/c1-5-6-7-13(3)15(18-4)19(16,17)14-10-8-12(2)9-11-14/h8-11,13,15H,5-7H2,1-4H3/t13-,15-/m1/s1.
What are the key properties of 1-methyl-4-[(1R,2R)-2-methyl-1-methylsulfanylhexyl]sulfonylbenzene?
1-methyl-4-[(1R,2R)-2-methyl-1-methylsulfanylhexyl]sulfonylbenzene has a molecular weight of 300.49 g/mol, XLogP of 4.28, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-4-[(1R,2R)-2-methyl-1-methylsulfanylhexyl]sulfonylbenzene is sourced from PubChem (CID 10590369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).