[2-benzoyl-5-[(dimethylamino)methyl]-1,3-dithian-2-yl]-phenylmethanone

C21H23NO2S2 — CID 14442289

IUPAC[2-benzoyl-5-[(dimethylamino)methyl]-1,3-dithian-2-yl]-phenylmethanone
SMILESCN(C)CC1CSC(C(=O)c2ccccc2)(C(=O)c2ccccc2)SC1
InChIInChI=1S/C21H23NO2S2/c1-22(2)13-16-14-25-21(26-15-16,19(23)17-9-5-3-6-10-17)20(24)18-11-7-4-8-12-18/h3-12,16H,13-15H2,1-2H3
InChIKeyTVHOLHORAUEEAF-UHFFFAOYSA-N
MW385.55 g/mol
LogP4.11
Rot. Bonds6

About [2-benzoyl-5-[(dimethylamino)methyl]-1,3-dithian-2-yl]-phenylmethanone

[2-benzoyl-5-[(dimethylamino)methyl]-1,3-dithian-2-yl]-phenylmethanone (PubChem CID 14442289) has the molecular formula C21H23NO2S2 and a molecular weight of 385.55 g/mol. Its IUPAC name is [2-benzoyl-5-[(dimethylamino)methyl]-1,3-dithian-2-yl]-phenylmethanone.

Molecular Properties

Compound Name[2-benzoyl-5-[(dimethylamino)methyl]-1,3-dithian-2-yl]-phenylmethanone
PubChem CID14442289
Molecular FormulaC21H23NO2S2
Molecular Weight385.55 g/mol
Exact Mass385.12
IUPAC Name[2-benzoyl-5-[(dimethylamino)methyl]-1,3-dithian-2-yl]-phenylmethanone
SMILESCN(C)CC1CSC(C(=O)c2ccccc2)(C(=O)c2ccccc2)SC1
InChIInChI=1S/C21H23NO2S2/c1-22(2)13-16-14-25-21(26-15-16,19(23)17-9-5-3-6-10-17)20(24)18-11-7-4-8-12-18/h3-12,16H,13-15H2,1-2H3
InChIKeyTVHOLHORAUEEAF-UHFFFAOYSA-N
XLogP4.11
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.55
LogP ≤ 54.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2-benzoyl-5-[(dimethylamino)methyl]-1,3-dithian-2-yl]-phenylmethanone?
The IUPAC name of [2-benzoyl-5-[(dimethylamino)methyl]-1,3-dithian-2-yl]-phenylmethanone (CID 14442289) is [2-benzoyl-5-[(dimethylamino)methyl]-1,3-dithian-2-yl]-phenylmethanone.
What is the SMILES notation for [2-benzoyl-5-[(dimethylamino)methyl]-1,3-dithian-2-yl]-phenylmethanone?
The canonical SMILES for [2-benzoyl-5-[(dimethylamino)methyl]-1,3-dithian-2-yl]-phenylmethanone is CN(C)CC1CSC(C(=O)c2ccccc2)(C(=O)c2ccccc2)SC1.
What is the InChIKey of [2-benzoyl-5-[(dimethylamino)methyl]-1,3-dithian-2-yl]-phenylmethanone?
The InChIKey is TVHOLHORAUEEAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23NO2S2/c1-22(2)13-16-14-25-21(26-15-16,19(23)17-9-5-3-6-10-17)20(24)18-11-7-4-8-12-18/h3-12,16H,13-15H2,1-2H3.
What are the key properties of [2-benzoyl-5-[(dimethylamino)methyl]-1,3-dithian-2-yl]-phenylmethanone?
[2-benzoyl-5-[(dimethylamino)methyl]-1,3-dithian-2-yl]-phenylmethanone has a molecular weight of 385.55 g/mol, XLogP of 4.11, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-benzoyl-5-[(dimethylamino)methyl]-1,3-dithian-2-yl]-phenylmethanone is sourced from PubChem (CID 14442289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).