[2,4-bis(methylsulfanylmethyl)-6-octylphenyl] tert-butyl carbonate

C23H38O3S2 — CID 130217811

IUPAC[2,4-bis(methylsulfanylmethyl)-6-octylphenyl] tert-butyl carbonate
SMILESCCCCCCCCc1cc(CSC)cc(CSC)c1OC(=O)OC(C)(C)C
InChIInChI=1S/C23H38O3S2/c1-7-8-9-10-11-12-13-19-14-18(16-27-5)15-20(17-28-6)21(19)25-22(24)26-23(2,3)4/h14-15H,7-13,16-17H2,1-6H3
InChIKeyOMQKSZYXZJSFQO-UHFFFAOYSA-N
MW426.69 g/mol
LogP7.63
Rot. Bonds12

About [2,4-bis(methylsulfanylmethyl)-6-octylphenyl] tert-butyl carbonate

[2,4-bis(methylsulfanylmethyl)-6-octylphenyl] tert-butyl carbonate (PubChem CID 130217811) has the molecular formula C23H38O3S2 and a molecular weight of 426.69 g/mol. Its IUPAC name is [2,4-bis(methylsulfanylmethyl)-6-octylphenyl] tert-butyl carbonate.

Molecular Properties

Compound Name[2,4-bis(methylsulfanylmethyl)-6-octylphenyl] tert-butyl carbonate
PubChem CID130217811
Molecular FormulaC23H38O3S2
Molecular Weight426.69 g/mol
Exact Mass426.23
IUPAC Name[2,4-bis(methylsulfanylmethyl)-6-octylphenyl] tert-butyl carbonate
SMILESCCCCCCCCc1cc(CSC)cc(CSC)c1OC(=O)OC(C)(C)C
InChIInChI=1S/C23H38O3S2/c1-7-8-9-10-11-12-13-19-14-18(16-27-5)15-20(17-28-6)21(19)25-22(24)26-23(2,3)4/h14-15H,7-13,16-17H2,1-6H3
InChIKeyOMQKSZYXZJSFQO-UHFFFAOYSA-N
XLogP7.63
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.69
LogP ≤ 57.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl [2-[2-[2-[(2-methylpropan-2-yl)oxycarbonyloxy]-5-nonyl-3-(2-phenylpropan-2-yl)phenyl]propan-2-yl]-4-nonyl-6-(2-phenylpropan-2-yl)phenyl] carbonate
CID 130208228
tert-butyl (4-butylphenyl) carbonate
CID 22625486
bis[2,4-di(nonyl)phenyl] carbonate
CID 141039917
methyl 2-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-4-octylbenzoate
CID 135375289
tert-butyl [4-[[3,5-dimethyl-4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]methyl]-2,6-dimethylphenyl] carbonate
CID 163440793
tert-butyl heptyl carbonate
CID 14883661
tert-butyl dodecyl carbonate
CID 13437280
[7-[2-(8-acetyloxy-3,5-didecylquinolin-7-yl)ethyl]-3,5-didecylquinolin-8-yl] acetate
CID 10701105
methyl 3-(3,4-dipentylphenyl)propanoate
CID 169030178
(6-octylnaphthalen-2-yl) acetate
CID 23026286
tert-butyl octacosanoate
CID 174872722
tert-butyl 3-[2-acetamido-3-hydroxy-2-(hydroxymethyl)propyl]-6-octylindole-1-carboxylate
CID 67247264

Frequently Asked Questions

What is the IUPAC name of [2,4-bis(methylsulfanylmethyl)-6-octylphenyl] tert-butyl carbonate?
The IUPAC name of [2,4-bis(methylsulfanylmethyl)-6-octylphenyl] tert-butyl carbonate (CID 130217811) is [2,4-bis(methylsulfanylmethyl)-6-octylphenyl] tert-butyl carbonate.
What is the SMILES notation for [2,4-bis(methylsulfanylmethyl)-6-octylphenyl] tert-butyl carbonate?
The canonical SMILES for [2,4-bis(methylsulfanylmethyl)-6-octylphenyl] tert-butyl carbonate is CCCCCCCCc1cc(CSC)cc(CSC)c1OC(=O)OC(C)(C)C.
What is the InChIKey of [2,4-bis(methylsulfanylmethyl)-6-octylphenyl] tert-butyl carbonate?
The InChIKey is OMQKSZYXZJSFQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H38O3S2/c1-7-8-9-10-11-12-13-19-14-18(16-27-5)15-20(17-28-6)21(19)25-22(24)26-23(2,3)4/h14-15H,7-13,16-17H2,1-6H3.
What are the key properties of [2,4-bis(methylsulfanylmethyl)-6-octylphenyl] tert-butyl carbonate?
[2,4-bis(methylsulfanylmethyl)-6-octylphenyl] tert-butyl carbonate has a molecular weight of 426.69 g/mol, XLogP of 7.63, 12 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2,4-bis(methylsulfanylmethyl)-6-octylphenyl] tert-butyl carbonate is sourced from PubChem (CID 130217811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).