[4-[(1-ethylcyclohexyl)oxycarbonyloxymethyl]-3,5-dimethylphenyl]-diphenylsulfanium

C30H35O3S+ — CID 88854784

IUPAC[4-[(1-ethylcyclohexyl)oxycarbonyloxymethyl]-3,5-dimethylphenyl]-diphenylsulfanium
SMILESCCC1(OC(=O)OCc2c(C)cc([S+](c3ccccc3)c3ccccc3)cc2C)CCCCC1
InChIInChI=1S/C30H35O3S/c1-4-30(18-12-7-13-19-30)33-29(31)32-22-28-23(2)20-27(21-24(28)3)34(25-14-8-5-9-15-25)26-16-10-6-11-17-26/h5-6,8-11,14-17,20-21H,4,7,12-13,18-19,22H2,1-3H3/q+1
InChIKeyJJKLHFIYBMKHJM-UHFFFAOYSA-N
MW475.67 g/mol
LogP8.16
Rot. Bonds7

About [4-[(1-ethylcyclohexyl)oxycarbonyloxymethyl]-3,5-dimethylphenyl]-diphenylsulfanium

[4-[(1-ethylcyclohexyl)oxycarbonyloxymethyl]-3,5-dimethylphenyl]-diphenylsulfanium (PubChem CID 88854784) has the molecular formula C30H35O3S+ and a molecular weight of 475.67 g/mol. Its IUPAC name is [4-[(1-ethylcyclohexyl)oxycarbonyloxymethyl]-3,5-dimethylphenyl]-diphenylsulfanium.

Molecular Properties

Compound Name[4-[(1-ethylcyclohexyl)oxycarbonyloxymethyl]-3,5-dimethylphenyl]-diphenylsulfanium
PubChem CID88854784
Molecular FormulaC30H35O3S+
Molecular Weight475.67 g/mol
Exact Mass475.23
IUPAC Name[4-[(1-ethylcyclohexyl)oxycarbonyloxymethyl]-3,5-dimethylphenyl]-diphenylsulfanium
SMILESCCC1(OC(=O)OCc2c(C)cc([S+](c3ccccc3)c3ccccc3)cc2C)CCCCC1
InChIInChI=1S/C30H35O3S/c1-4-30(18-12-7-13-19-30)33-29(31)32-22-28-23(2)20-27(21-24(28)3)34(25-14-8-5-9-15-25)26-16-10-6-11-17-26/h5-6,8-11,14-17,20-21H,4,7,12-13,18-19,22H2,1-3H3/q+1
InChIKeyJJKLHFIYBMKHJM-UHFFFAOYSA-N
XLogP8.16
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.67
LogP ≤ 58.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [4-[(1-ethylcyclohexyl)oxycarbonyloxymethyl]-3,5-dimethylphenyl]-diphenylsulfanium?
The IUPAC name of [4-[(1-ethylcyclohexyl)oxycarbonyloxymethyl]-3,5-dimethylphenyl]-diphenylsulfanium (CID 88854784) is [4-[(1-ethylcyclohexyl)oxycarbonyloxymethyl]-3,5-dimethylphenyl]-diphenylsulfanium.
What is the SMILES notation for [4-[(1-ethylcyclohexyl)oxycarbonyloxymethyl]-3,5-dimethylphenyl]-diphenylsulfanium?
The canonical SMILES for [4-[(1-ethylcyclohexyl)oxycarbonyloxymethyl]-3,5-dimethylphenyl]-diphenylsulfanium is CCC1(OC(=O)OCc2c(C)cc([S+](c3ccccc3)c3ccccc3)cc2C)CCCCC1.
What is the InChIKey of [4-[(1-ethylcyclohexyl)oxycarbonyloxymethyl]-3,5-dimethylphenyl]-diphenylsulfanium?
The InChIKey is JJKLHFIYBMKHJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35O3S/c1-4-30(18-12-7-13-19-30)33-29(31)32-22-28-23(2)20-27(21-24(28)3)34(25-14-8-5-9-15-25)26-16-10-6-11-17-26/h5-6,8-11,14-17,20-21H,4,7,12-13,18-19,22H2,1-3H3/q+1.
What are the key properties of [4-[(1-ethylcyclohexyl)oxycarbonyloxymethyl]-3,5-dimethylphenyl]-diphenylsulfanium?
[4-[(1-ethylcyclohexyl)oxycarbonyloxymethyl]-3,5-dimethylphenyl]-diphenylsulfanium has a molecular weight of 475.67 g/mol, XLogP of 8.16, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(1-ethylcyclohexyl)oxycarbonyloxymethyl]-3,5-dimethylphenyl]-diphenylsulfanium is sourced from PubChem (CID 88854784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).