dibutyl-[3,3-dimethyl-1-(4-methylcyclohexa-2,4-dien-1-yl)-1-oxobutan-2-yl]sulfanium

C21H37OS+ — CID 59203944

IUPACdibutyl-[3,3-dimethyl-1-(4-methylcyclohexa-2,4-dien-1-yl)-1-oxobutan-2-yl]sulfanium
SMILESCCCC[S+](CCCC)C(C(=O)C1C=CC(C)=CC1)C(C)(C)C
InChIInChI=1S/C21H37OS/c1-7-9-15-23(16-10-8-2)20(21(4,5)6)19(22)18-13-11-17(3)12-14-18/h11-13,18,20H,7-10,14-16H2,1-6H3/q+1
InChIKeyIVOVWLMPHSESLX-UHFFFAOYSA-N
MW337.59 g/mol
LogP5.71
Rot. Bonds9

About dibutyl-[3,3-dimethyl-1-(4-methylcyclohexa-2,4-dien-1-yl)-1-oxobutan-2-yl]sulfanium

dibutyl-[3,3-dimethyl-1-(4-methylcyclohexa-2,4-dien-1-yl)-1-oxobutan-2-yl]sulfanium (PubChem CID 59203944) has the molecular formula C21H37OS+ and a molecular weight of 337.59 g/mol. Its IUPAC name is dibutyl-[3,3-dimethyl-1-(4-methylcyclohexa-2,4-dien-1-yl)-1-oxobutan-2-yl]sulfanium.

Molecular Properties

Compound Namedibutyl-[3,3-dimethyl-1-(4-methylcyclohexa-2,4-dien-1-yl)-1-oxobutan-2-yl]sulfanium
PubChem CID59203944
Molecular FormulaC21H37OS+
Molecular Weight337.59 g/mol
Exact Mass337.26
IUPAC Namedibutyl-[3,3-dimethyl-1-(4-methylcyclohexa-2,4-dien-1-yl)-1-oxobutan-2-yl]sulfanium
SMILESCCCC[S+](CCCC)C(C(=O)C1C=CC(C)=CC1)C(C)(C)C
InChIInChI=1S/C21H37OS/c1-7-9-15-23(16-10-8-2)20(21(4,5)6)19(22)18-13-11-17(3)12-14-18/h11-13,18,20H,7-10,14-16H2,1-6H3/q+1
InChIKeyIVOVWLMPHSESLX-UHFFFAOYSA-N
XLogP5.71
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500337.59
LogP ≤ 55.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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 dibutyl-[3,3-dimethyl-1-(4-methylcyclohexa-2,4-dien-1-yl)-1-oxobutan-2-yl]sulfanium?
The IUPAC name of dibutyl-[3,3-dimethyl-1-(4-methylcyclohexa-2,4-dien-1-yl)-1-oxobutan-2-yl]sulfanium (CID 59203944) is dibutyl-[3,3-dimethyl-1-(4-methylcyclohexa-2,4-dien-1-yl)-1-oxobutan-2-yl]sulfanium.
What is the SMILES notation for dibutyl-[3,3-dimethyl-1-(4-methylcyclohexa-2,4-dien-1-yl)-1-oxobutan-2-yl]sulfanium?
The canonical SMILES for dibutyl-[3,3-dimethyl-1-(4-methylcyclohexa-2,4-dien-1-yl)-1-oxobutan-2-yl]sulfanium is CCCC[S+](CCCC)C(C(=O)C1C=CC(C)=CC1)C(C)(C)C.
What is the InChIKey of dibutyl-[3,3-dimethyl-1-(4-methylcyclohexa-2,4-dien-1-yl)-1-oxobutan-2-yl]sulfanium?
The InChIKey is IVOVWLMPHSESLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H37OS/c1-7-9-15-23(16-10-8-2)20(21(4,5)6)19(22)18-13-11-17(3)12-14-18/h11-13,18,20H,7-10,14-16H2,1-6H3/q+1.
What are the key properties of dibutyl-[3,3-dimethyl-1-(4-methylcyclohexa-2,4-dien-1-yl)-1-oxobutan-2-yl]sulfanium?
dibutyl-[3,3-dimethyl-1-(4-methylcyclohexa-2,4-dien-1-yl)-1-oxobutan-2-yl]sulfanium has a molecular weight of 337.59 g/mol, XLogP of 5.71, 9 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for dibutyl-[3,3-dimethyl-1-(4-methylcyclohexa-2,4-dien-1-yl)-1-oxobutan-2-yl]sulfanium is sourced from PubChem (CID 59203944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).