[2-(6-benzoyl-9-ethylcarbazol-3-yl)-2-oxoethyl]-dimethylsulfanium

C25H24NO2S+ — CID 59664419

IUPAC[2-(6-benzoyl-9-ethylcarbazol-3-yl)-2-oxoethyl]-dimethylsulfanium
SMILESCCn1c2ccc(C(=O)C[S+](C)C)cc2c2cc(C(=O)c3ccccc3)ccc21
InChIInChI=1S/C25H24NO2S/c1-4-26-22-12-10-18(24(27)16-29(2)3)14-20(22)21-15-19(11-13-23(21)26)25(28)17-8-6-5-7-9-17/h5-15H,4,16H2,1-3H3/q+1
InChIKeyARRVEVDPMPZLIG-UHFFFAOYSA-N
MW402.54 g/mol
LogP5.11
Rot. Bonds6

About [2-(6-benzoyl-9-ethylcarbazol-3-yl)-2-oxoethyl]-dimethylsulfanium

[2-(6-benzoyl-9-ethylcarbazol-3-yl)-2-oxoethyl]-dimethylsulfanium (PubChem CID 59664419) has the molecular formula C25H24NO2S+ and a molecular weight of 402.54 g/mol. Its IUPAC name is [2-(6-benzoyl-9-ethylcarbazol-3-yl)-2-oxoethyl]-dimethylsulfanium.

Molecular Properties

Compound Name[2-(6-benzoyl-9-ethylcarbazol-3-yl)-2-oxoethyl]-dimethylsulfanium
PubChem CID59664419
Molecular FormulaC25H24NO2S+
Molecular Weight402.54 g/mol
Exact Mass402.15
IUPAC Name[2-(6-benzoyl-9-ethylcarbazol-3-yl)-2-oxoethyl]-dimethylsulfanium
SMILESCCn1c2ccc(C(=O)C[S+](C)C)cc2c2cc(C(=O)c3ccccc3)ccc21
InChIInChI=1S/C25H24NO2S/c1-4-26-22-12-10-18(24(27)16-29(2)3)14-20(22)21-15-19(11-13-23(21)26)25(28)17-8-6-5-7-9-17/h5-15H,4,16H2,1-3H3/q+1
InChIKeyARRVEVDPMPZLIG-UHFFFAOYSA-N
XLogP5.11
TPSA39.07 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.54
LogP ≤ 55.11
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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Related Compounds

(6-amino-9-ethylcarbazol-3-yl)-phenylmethanone
CID 118892872
(6-benzoyl-8,9-diethylcarbazol-3-yl)-phenylmethanone
CID 174793768
[4-[bis(9-ethylcarbazol-3-yl)amino]phenyl]-phenylmethanone
CID 177399395
(9-ethyl-6-methylcarbazol-3-yl)-phenylmethanone;(9-ethyl-6-methylcarbazol-3-yl)-(2,4,6-trimethylphenyl)methanone;methane
CID 160533610
9-ethylcarbazole-3-carboxylic acid
CID 4912869
9-ethyl-3-[(E)-2-(9-ethylcarbazol-3-yl)-1,2-diphenylethenyl]carbazole
CID 102220131
(9-pentylcarbazol-3-yl)-phenylmethanone
CID 56651356
[9-(2-ethylbutyl)carbazol-3-yl]-phenylmethanone
CID 70957250
(9-ethyl-6-iodo-8-phenylcarbazol-3-yl)-phenylmethanone
CID 141383636
1-[9-ethyl-6-(2-methylbenzoyl)carbazol-3-yl]pentan-1-one
CID 144844132
dimethyl(phenacyl)sulfanium tetrafluoroborate
CID 2737123
1-(6-acetyl-9-ethylcarbazol-3-yl)ethanone
CID 622083

Frequently Asked Questions

What is the IUPAC name of [2-(6-benzoyl-9-ethylcarbazol-3-yl)-2-oxoethyl]-dimethylsulfanium?
The IUPAC name of [2-(6-benzoyl-9-ethylcarbazol-3-yl)-2-oxoethyl]-dimethylsulfanium (CID 59664419) is [2-(6-benzoyl-9-ethylcarbazol-3-yl)-2-oxoethyl]-dimethylsulfanium.
What is the SMILES notation for [2-(6-benzoyl-9-ethylcarbazol-3-yl)-2-oxoethyl]-dimethylsulfanium?
The canonical SMILES for [2-(6-benzoyl-9-ethylcarbazol-3-yl)-2-oxoethyl]-dimethylsulfanium is CCn1c2ccc(C(=O)C[S+](C)C)cc2c2cc(C(=O)c3ccccc3)ccc21.
What is the InChIKey of [2-(6-benzoyl-9-ethylcarbazol-3-yl)-2-oxoethyl]-dimethylsulfanium?
The InChIKey is ARRVEVDPMPZLIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24NO2S/c1-4-26-22-12-10-18(24(27)16-29(2)3)14-20(22)21-15-19(11-13-23(21)26)25(28)17-8-6-5-7-9-17/h5-15H,4,16H2,1-3H3/q+1.
What are the key properties of [2-(6-benzoyl-9-ethylcarbazol-3-yl)-2-oxoethyl]-dimethylsulfanium?
[2-(6-benzoyl-9-ethylcarbazol-3-yl)-2-oxoethyl]-dimethylsulfanium has a molecular weight of 402.54 g/mol, XLogP of 5.11, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(6-benzoyl-9-ethylcarbazol-3-yl)-2-oxoethyl]-dimethylsulfanium is sourced from PubChem (CID 59664419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).