1-methyl-4-pentadec-14-ynoxysulfanylbenzene

C22H34OS — CID 162744447

IUPAC1-methyl-4-pentadec-14-ynoxysulfanylbenzene
SMILESC#CCCCCCCCCCCCCCOSc1ccc(C)cc1
InChIInChI=1S/C22H34OS/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-20-23-24-22-18-16-21(2)17-19-22/h1,16-19H,4-15,20H2,2H3
InChIKeyGXHVZLPZLUJCEH-UHFFFAOYSA-N
MW346.58 g/mol
LogP7.33
Rot. Bonds15

About 1-methyl-4-pentadec-14-ynoxysulfanylbenzene

1-methyl-4-pentadec-14-ynoxysulfanylbenzene (PubChem CID 162744447) has the molecular formula C22H34OS and a molecular weight of 346.58 g/mol. Its IUPAC name is 1-methyl-4-pentadec-14-ynoxysulfanylbenzene.

Molecular Properties

Compound Name1-methyl-4-pentadec-14-ynoxysulfanylbenzene
PubChem CID162744447
Molecular FormulaC22H34OS
Molecular Weight346.58 g/mol
Exact Mass346.23
IUPAC Name1-methyl-4-pentadec-14-ynoxysulfanylbenzene
SMILESC#CCCCCCCCCCCCCCOSc1ccc(C)cc1
InChIInChI=1S/C22H34OS/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-20-23-24-22-18-16-21(2)17-19-22/h1,16-19H,4-15,20H2,2H3
InChIKeyGXHVZLPZLUJCEH-UHFFFAOYSA-N
XLogP7.33
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds15
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500346.58
LogP ≤ 57.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-Hexadecanol, 1-(4-methylbenzenesulfonate)
CID 80171
Benzenesulfonic acid, 4-methyl-, dodecyl ester
CID 82417
Octadecyl p-Toluenesulfonate
CID 229551
Heptyl p-toluenesulfonate
CID 599295
n-Octyl p-Toluenesulfonate
CID 599296
Hex-5-yn-1-yl 4-methylbenzene-1-sulfonate
CID 11097066
Tetradecyl 4-methylbenzenesulfonate
CID 266779
[(2R)-octan-2-yl] 4-methylbenzenesulfonate
CID 7832377
Pent-4-ynyl tosylate
CID 10966564
Decyl 4-methylbenzene-1-sulfonate
CID 13096002
Hept-6-YN-1-YL 4-methylbenzenesulfonate
CID 15739076
2-Fluorodecyl p-toluenesulfonate
CID 18945858

Frequently Asked Questions

What is the IUPAC name of 1-methyl-4-pentadec-14-ynoxysulfanylbenzene?
The IUPAC name of 1-methyl-4-pentadec-14-ynoxysulfanylbenzene (CID 162744447) is 1-methyl-4-pentadec-14-ynoxysulfanylbenzene.
What is the SMILES notation for 1-methyl-4-pentadec-14-ynoxysulfanylbenzene?
The canonical SMILES for 1-methyl-4-pentadec-14-ynoxysulfanylbenzene is C#CCCCCCCCCCCCCCOSc1ccc(C)cc1.
What is the InChIKey of 1-methyl-4-pentadec-14-ynoxysulfanylbenzene?
The InChIKey is GXHVZLPZLUJCEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H34OS/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-20-23-24-22-18-16-21(2)17-19-22/h1,16-19H,4-15,20H2,2H3.
What are the key properties of 1-methyl-4-pentadec-14-ynoxysulfanylbenzene?
1-methyl-4-pentadec-14-ynoxysulfanylbenzene has a molecular weight of 346.58 g/mol, XLogP of 7.33, 15 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-4-pentadec-14-ynoxysulfanylbenzene is sourced from PubChem (CID 162744447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).