(3,3-dimethyl-2-oxobutyl)-didodecylsulfanium

C30H61OS+ — CID 58860255

IUPAC(3,3-dimethyl-2-oxobutyl)-didodecylsulfanium
SMILESCCCCCCCCCCCC[S+](CCCCCCCCCCCC)CC(=O)C(C)(C)C
InChIInChI=1S/C30H61OS/c1-6-8-10-12-14-16-18-20-22-24-26-32(28-29(31)30(3,4)5)27-25-23-21-19-17-15-13-11-9-7-2/h6-28H2,1-5H3/q+1
InChIKeyVWZBFVKLGUYFGW-UHFFFAOYSA-N
MW469.88 g/mol
LogP10.06
Rot. Bonds24

About (3,3-dimethyl-2-oxobutyl)-didodecylsulfanium

(3,3-dimethyl-2-oxobutyl)-didodecylsulfanium (PubChem CID 58860255) has the molecular formula C30H61OS+ and a molecular weight of 469.88 g/mol. Its IUPAC name is (3,3-dimethyl-2-oxobutyl)-didodecylsulfanium.

Molecular Properties

Compound Name(3,3-dimethyl-2-oxobutyl)-didodecylsulfanium
PubChem CID58860255
Molecular FormulaC30H61OS+
Molecular Weight469.88 g/mol
Exact Mass469.44
IUPAC Name(3,3-dimethyl-2-oxobutyl)-didodecylsulfanium
SMILESCCCCCCCCCCCC[S+](CCCCCCCCCCCC)CC(=O)C(C)(C)C
InChIInChI=1S/C30H61OS/c1-6-8-10-12-14-16-18-20-22-24-26-32(28-29(31)30(3,4)5)27-25-23-21-19-17-15-13-11-9-7-2/h6-28H2,1-5H3/q+1
InChIKeyVWZBFVKLGUYFGW-UHFFFAOYSA-N
XLogP10.06
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds24
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.88
LogP ≤ 510.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

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CID 140922654
trioctylsulfanium
CID 21452185
hexyl(dipentyl)sulfanium
CID 141102633
dibutyl-[2-[2-(2,2-dimethylpropanoyloxy)ethoxy]-2-oxoethyl]sulfanium
CID 58780041
2,2-dimethyloctadecan-3-one;hexadecanoic acid
CID 159228095
2,2,5-trimethylundecan-3-one
CID 177435027
decyl-(3,3-dimethyl-2-oxobutyl)-dimethylazanium
CID 12727808
5-hydroxy-2,2-dimethyltetradecan-3-one
CID 24806529
(E)-2,2-dimethyltetradec-5-en-3-one
CID 59409783
fluoroform;trioctylsulfanium
CID 162048426
11-amino-11-decanoylhenicosane-10,12-dione;hydrofluoride
CID 173393402
butyl-(5-ethoxy-5-oxopentyl)-tetradecylsulfanium chloride
CID 175902932

Frequently Asked Questions

What is the IUPAC name of (3,3-dimethyl-2-oxobutyl)-didodecylsulfanium?
The IUPAC name of (3,3-dimethyl-2-oxobutyl)-didodecylsulfanium (CID 58860255) is (3,3-dimethyl-2-oxobutyl)-didodecylsulfanium.
What is the SMILES notation for (3,3-dimethyl-2-oxobutyl)-didodecylsulfanium?
The canonical SMILES for (3,3-dimethyl-2-oxobutyl)-didodecylsulfanium is CCCCCCCCCCCC[S+](CCCCCCCCCCCC)CC(=O)C(C)(C)C.
What is the InChIKey of (3,3-dimethyl-2-oxobutyl)-didodecylsulfanium?
The InChIKey is VWZBFVKLGUYFGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H61OS/c1-6-8-10-12-14-16-18-20-22-24-26-32(28-29(31)30(3,4)5)27-25-23-21-19-17-15-13-11-9-7-2/h6-28H2,1-5H3/q+1.
What are the key properties of (3,3-dimethyl-2-oxobutyl)-didodecylsulfanium?
(3,3-dimethyl-2-oxobutyl)-didodecylsulfanium has a molecular weight of 469.88 g/mol, XLogP of 10.06, 24 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3,3-dimethyl-2-oxobutyl)-didodecylsulfanium is sourced from PubChem (CID 58860255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).