1-methyl-4-[(2S)-tetradecan-2-yl]sulfanylsulfonylbenzene

C21H36O2S2 — CID 97299569

IUPAC1-methyl-4-[(2S)-tetradecan-2-yl]sulfanylsulfonylbenzene
SMILESCCCCCCCCCCCC[C@H](C)SS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C21H36O2S2/c1-4-5-6-7-8-9-10-11-12-13-14-20(3)24-25(22,23)21-17-15-19(2)16-18-21/h15-18,20H,4-14H2,1-3H3/t20-/m0/s1
InChIKeyXYDSEIIGBMLUGX-FQEVSTJZSA-N
MW384.65 g/mol
LogP7.12
Rot. Bonds14

About 1-methyl-4-[(2S)-tetradecan-2-yl]sulfanylsulfonylbenzene

1-methyl-4-[(2S)-tetradecan-2-yl]sulfanylsulfonylbenzene (PubChem CID 97299569) has the molecular formula C21H36O2S2 and a molecular weight of 384.65 g/mol. Its IUPAC name is 1-methyl-4-[(2S)-tetradecan-2-yl]sulfanylsulfonylbenzene.

Molecular Properties

Compound Name1-methyl-4-[(2S)-tetradecan-2-yl]sulfanylsulfonylbenzene
PubChem CID97299569
Molecular FormulaC21H36O2S2
Molecular Weight384.65 g/mol
Exact Mass384.22
IUPAC Name1-methyl-4-[(2S)-tetradecan-2-yl]sulfanylsulfonylbenzene
SMILESCCCCCCCCCCCC[C@H](C)SS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C21H36O2S2/c1-4-5-6-7-8-9-10-11-12-13-14-20(3)24-25(22,23)21-17-15-19(2)16-18-21/h15-18,20H,4-14H2,1-3H3/t20-/m0/s1
InChIKeyXYDSEIIGBMLUGX-FQEVSTJZSA-N
XLogP7.12
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds14
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500384.65
LogP ≤ 57.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-heptylsulfanylsulfonyl-4-methylbenzene
CID 11335169
1-[(2R)-heptan-2-yl]sulfonyl-4-methylbenzene
CID 132821411
1-methyl-4-octan-2-ylsulfanylbenzene
CID 14067707
heptan-2-ol;4-methylbenzenesulfonic acid
CID 71366776
CID 173074049
CID 173074049
14-(4-methylphenyl)sulfonyloxytetracosan-11-yl 4-methylbenzenesulfonate
CID 169082831
[(4S)-4-methyloctadecyl] 4-methylbenzenesulfonate
CID 10741687
decan-4-yl 4-methylbenzenesulfonate
CID 73009260
1-hydroxydecyl 4-methylbenzenesulfonate
CID 22601185
decan-4-ol;4-methylbenzenesulfonic acid
CID 71369970
3,4-diethyldecan-3-amine;4-methylbenzenesulfonic acid
CID 174992090
[(1S)-1-methoxyheptyl] 4-methylbenzenesulfonate
CID 134880951

Frequently Asked Questions

What is the IUPAC name of 1-methyl-4-[(2S)-tetradecan-2-yl]sulfanylsulfonylbenzene?
The IUPAC name of 1-methyl-4-[(2S)-tetradecan-2-yl]sulfanylsulfonylbenzene (CID 97299569) is 1-methyl-4-[(2S)-tetradecan-2-yl]sulfanylsulfonylbenzene.
What is the SMILES notation for 1-methyl-4-[(2S)-tetradecan-2-yl]sulfanylsulfonylbenzene?
The canonical SMILES for 1-methyl-4-[(2S)-tetradecan-2-yl]sulfanylsulfonylbenzene is CCCCCCCCCCCC[C@H](C)SS(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of 1-methyl-4-[(2S)-tetradecan-2-yl]sulfanylsulfonylbenzene?
The InChIKey is XYDSEIIGBMLUGX-FQEVSTJZSA-N. The full InChI is InChI=1S/C21H36O2S2/c1-4-5-6-7-8-9-10-11-12-13-14-20(3)24-25(22,23)21-17-15-19(2)16-18-21/h15-18,20H,4-14H2,1-3H3/t20-/m0/s1.
What are the key properties of 1-methyl-4-[(2S)-tetradecan-2-yl]sulfanylsulfonylbenzene?
1-methyl-4-[(2S)-tetradecan-2-yl]sulfanylsulfonylbenzene has a molecular weight of 384.65 g/mol, XLogP of 7.12, 14 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-4-[(2S)-tetradecan-2-yl]sulfanylsulfonylbenzene is sourced from PubChem (CID 97299569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).