(3-benzoyl-2-methylindolizin-1-yl)-dimethylsulfanium

C18H18NOS+ — CID 3578883

IUPAC(3-benzoyl-2-methylindolizin-1-yl)-dimethylsulfanium
SMILESCc1c([S+](C)C)c2ccccn2c1C(=O)c1ccccc1
InChIInChI=1S/C18H18NOS/c1-13-16(17(20)14-9-5-4-6-10-14)19-12-8-7-11-15(19)18(13)21(2)3/h4-12H,1-3H3/q+1
InChIKeyIQHYQWNNZNBRGM-UHFFFAOYSA-N
MW296.42 g/mol
LogP3.72
Rot. Bonds3

About (3-benzoyl-2-methylindolizin-1-yl)-dimethylsulfanium

(3-benzoyl-2-methylindolizin-1-yl)-dimethylsulfanium (PubChem CID 3578883) has the molecular formula C18H18NOS+ and a molecular weight of 296.42 g/mol. Its IUPAC name is (3-benzoyl-2-methylindolizin-1-yl)-dimethylsulfanium.

Molecular Properties

Compound Name(3-benzoyl-2-methylindolizin-1-yl)-dimethylsulfanium
PubChem CID3578883
Molecular FormulaC18H18NOS+
Molecular Weight296.42 g/mol
Exact Mass296.11
IUPAC Name(3-benzoyl-2-methylindolizin-1-yl)-dimethylsulfanium
SMILESCc1c([S+](C)C)c2ccccn2c1C(=O)c1ccccc1
InChIInChI=1S/C18H18NOS/c1-13-16(17(20)14-9-5-4-6-10-14)19-12-8-7-11-15(19)18(13)21(2)3/h4-12H,1-3H3/q+1
InChIKeyIQHYQWNNZNBRGM-UHFFFAOYSA-N
XLogP3.72
TPSA21.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.42
LogP ≤ 53.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(1-amino-2-methylindolizin-3-yl)-(4-aminophenyl)methanone
CID 141181646
3-(1-bromo-2-methylindolizine-3-carbonyl)benzoic acid
CID 174680935
methyl 2-(1-benzoyl-2-methylindolizin-3-yl)-2-oxoacetate
CID 69122341
6-benzoylnaphtho[2,3-a]indolizine-7,12-dione
CID 12067040
N-[(3-benzoyl-2-methylindolizin-1-yl)methylideneamino]-4-bromobenzamide
CID 2312208
1-(1-benzoyl-2-propylindolizin-3-yl)ethanone
CID 71679725
4-benzoyl-2-ethylpyrrolo[3,4-a]indolizine-1,3-dione
CID 71613072
2-(3-benzoyl-2-phenylindolizin-1-yl)acetic acid
CID 10689548
methyl 1-benzoyl-2-phenylindolizine-3-carboxylate
CID 23251514
(1-bromo-2-methylindolizin-3-yl)-(3-chloro-4-hydroxyphenyl)methanone
CID 13400082
dibutyl 3-benzoylindolizine-1,2-dicarboxylate
CID 141260266
(4-fluorophenyl)-[2-methyl-1-[(E)-1,2,4-triazol-4-yliminomethyl]indolizin-3-yl]methanone
CID 6903027

Frequently Asked Questions

What is the IUPAC name of (3-benzoyl-2-methylindolizin-1-yl)-dimethylsulfanium?
The IUPAC name of (3-benzoyl-2-methylindolizin-1-yl)-dimethylsulfanium (CID 3578883) is (3-benzoyl-2-methylindolizin-1-yl)-dimethylsulfanium.
What is the SMILES notation for (3-benzoyl-2-methylindolizin-1-yl)-dimethylsulfanium?
The canonical SMILES for (3-benzoyl-2-methylindolizin-1-yl)-dimethylsulfanium is Cc1c([S+](C)C)c2ccccn2c1C(=O)c1ccccc1.
What is the InChIKey of (3-benzoyl-2-methylindolizin-1-yl)-dimethylsulfanium?
The InChIKey is IQHYQWNNZNBRGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18NOS/c1-13-16(17(20)14-9-5-4-6-10-14)19-12-8-7-11-15(19)18(13)21(2)3/h4-12H,1-3H3/q+1.
What are the key properties of (3-benzoyl-2-methylindolizin-1-yl)-dimethylsulfanium?
(3-benzoyl-2-methylindolizin-1-yl)-dimethylsulfanium has a molecular weight of 296.42 g/mol, XLogP of 3.72, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3-benzoyl-2-methylindolizin-1-yl)-dimethylsulfanium is sourced from PubChem (CID 3578883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).