dodecyl-methyl-(2-naphthalen-2-yl-2-oxoethyl)sulfanium

C25H37OS+ — CID 101026231

IUPACdodecyl-methyl-(2-naphthalen-2-yl-2-oxoethyl)sulfanium
SMILESCCCCCCCCCCCC[S+](C)CC(=O)c1ccc2ccccc2c1
InChIInChI=1S/C25H37OS/c1-3-4-5-6-7-8-9-10-11-14-19-27(2)21-25(26)24-18-17-22-15-12-13-16-23(22)20-24/h12-13,15-18,20H,3-11,14,19,21H2,1-2H3/q+1
InChIKeyJTBYGORSTGEIKZ-UHFFFAOYSA-N
MW385.64 g/mol
LogP7.19
Rot. Bonds14

About dodecyl-methyl-(2-naphthalen-2-yl-2-oxoethyl)sulfanium

dodecyl-methyl-(2-naphthalen-2-yl-2-oxoethyl)sulfanium (PubChem CID 101026231) has the molecular formula C25H37OS+ and a molecular weight of 385.64 g/mol. Its IUPAC name is dodecyl-methyl-(2-naphthalen-2-yl-2-oxoethyl)sulfanium.

Molecular Properties

Compound Namedodecyl-methyl-(2-naphthalen-2-yl-2-oxoethyl)sulfanium
PubChem CID101026231
Molecular FormulaC25H37OS+
Molecular Weight385.64 g/mol
Exact Mass385.26
IUPAC Namedodecyl-methyl-(2-naphthalen-2-yl-2-oxoethyl)sulfanium
SMILESCCCCCCCCCCCC[S+](C)CC(=O)c1ccc2ccccc2c1
InChIInChI=1S/C25H37OS/c1-3-4-5-6-7-8-9-10-11-14-19-27(2)21-25(26)24-18-17-22-15-12-13-16-23(22)20-24/h12-13,15-18,20H,3-11,14,19,21H2,1-2H3/q+1
InChIKeyJTBYGORSTGEIKZ-UHFFFAOYSA-N
XLogP7.19
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds14
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500385.64
LogP ≤ 57.19
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

bis(3-dodecoxy-3-oxopropyl)-(2-naphthalen-2-yl-2-oxoethyl)sulfanium
CID 140512520
(2-anthracen-2-yl-2-oxoethyl)-dimethylsulfanium
CID 58905985
N-octadecylnaphthalene-2-carboxamide
CID 20549010
N-heptylnaphthalene-2-carboxamide
CID 91722099
dihexyl(phenacyl)sulfanium
CID 23522392
N-pentylnaphthalene-2-carboxamide
CID 91722098
1,4-dinaphthalen-2-ylbutane-1,4-dione
CID 593323
3-butylimino-1-naphthalen-2-ylpropan-1-one
CID 91523483
(1-heptylpyrrol-1-ium-1-yl)-naphthalen-2-ylmethanone
CID 23757263
Te-butyl naphthalene-2-carbotelluroate
CID 10337284
N,N-dibutylnaphthalene-2-carboxamide
CID 154151885
1-(6-hydroxynaphthalen-2-yl)dodecan-1-one
CID 68907241

Frequently Asked Questions

What is the IUPAC name of dodecyl-methyl-(2-naphthalen-2-yl-2-oxoethyl)sulfanium?
The IUPAC name of dodecyl-methyl-(2-naphthalen-2-yl-2-oxoethyl)sulfanium (CID 101026231) is dodecyl-methyl-(2-naphthalen-2-yl-2-oxoethyl)sulfanium.
What is the SMILES notation for dodecyl-methyl-(2-naphthalen-2-yl-2-oxoethyl)sulfanium?
The canonical SMILES for dodecyl-methyl-(2-naphthalen-2-yl-2-oxoethyl)sulfanium is CCCCCCCCCCCC[S+](C)CC(=O)c1ccc2ccccc2c1.
What is the InChIKey of dodecyl-methyl-(2-naphthalen-2-yl-2-oxoethyl)sulfanium?
The InChIKey is JTBYGORSTGEIKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H37OS/c1-3-4-5-6-7-8-9-10-11-14-19-27(2)21-25(26)24-18-17-22-15-12-13-16-23(22)20-24/h12-13,15-18,20H,3-11,14,19,21H2,1-2H3/q+1.
What are the key properties of dodecyl-methyl-(2-naphthalen-2-yl-2-oxoethyl)sulfanium?
dodecyl-methyl-(2-naphthalen-2-yl-2-oxoethyl)sulfanium has a molecular weight of 385.64 g/mol, XLogP of 7.19, 14 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for dodecyl-methyl-(2-naphthalen-2-yl-2-oxoethyl)sulfanium is sourced from PubChem (CID 101026231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).