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

C20H21NO2S2 — CID 13488510

IUPAC[2-benzoyl-5-(dimethylamino)-1,3-dithian-2-yl]-phenylmethanone
SMILESCN(C)C1CSC(C(=O)c2ccccc2)(C(=O)c2ccccc2)SC1
InChIInChI=1S/C20H21NO2S2/c1-21(2)17-13-24-20(25-14-17,18(22)15-9-5-3-6-10-15)19(23)16-11-7-4-8-12-16/h3-12,17H,13-14H2,1-2H3
InChIKeyCLYHYWMWZOPDJC-UHFFFAOYSA-N
MW371.53 g/mol
LogP3.86
Rot. Bonds5

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

[2-benzoyl-5-(dimethylamino)-1,3-dithian-2-yl]-phenylmethanone (PubChem CID 13488510) has the molecular formula C20H21NO2S2 and a molecular weight of 371.53 g/mol. Its IUPAC name is [2-benzoyl-5-(dimethylamino)-1,3-dithian-2-yl]-phenylmethanone.

Molecular Properties

Compound Name[2-benzoyl-5-(dimethylamino)-1,3-dithian-2-yl]-phenylmethanone
PubChem CID13488510
Molecular FormulaC20H21NO2S2
Molecular Weight371.53 g/mol
Exact Mass371.10
IUPAC Name[2-benzoyl-5-(dimethylamino)-1,3-dithian-2-yl]-phenylmethanone
SMILESCN(C)C1CSC(C(=O)c2ccccc2)(C(=O)c2ccccc2)SC1
InChIInChI=1S/C20H21NO2S2/c1-21(2)17-13-24-20(25-14-17,18(22)15-9-5-3-6-10-15)19(23)16-11-7-4-8-12-16/h3-12,17H,13-14H2,1-2H3
InChIKeyCLYHYWMWZOPDJC-UHFFFAOYSA-N
XLogP3.86
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.53
LogP ≤ 53.86
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)-1,3-dithian-2-yl]-phenylmethanone?
The IUPAC name of [2-benzoyl-5-(dimethylamino)-1,3-dithian-2-yl]-phenylmethanone (CID 13488510) is [2-benzoyl-5-(dimethylamino)-1,3-dithian-2-yl]-phenylmethanone.
What is the SMILES notation for [2-benzoyl-5-(dimethylamino)-1,3-dithian-2-yl]-phenylmethanone?
The canonical SMILES for [2-benzoyl-5-(dimethylamino)-1,3-dithian-2-yl]-phenylmethanone is CN(C)C1CSC(C(=O)c2ccccc2)(C(=O)c2ccccc2)SC1.
What is the InChIKey of [2-benzoyl-5-(dimethylamino)-1,3-dithian-2-yl]-phenylmethanone?
The InChIKey is CLYHYWMWZOPDJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21NO2S2/c1-21(2)17-13-24-20(25-14-17,18(22)15-9-5-3-6-10-15)19(23)16-11-7-4-8-12-16/h3-12,17H,13-14H2,1-2H3.
What are the key properties of [2-benzoyl-5-(dimethylamino)-1,3-dithian-2-yl]-phenylmethanone?
[2-benzoyl-5-(dimethylamino)-1,3-dithian-2-yl]-phenylmethanone has a molecular weight of 371.53 g/mol, XLogP of 3.86, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-benzoyl-5-(dimethylamino)-1,3-dithian-2-yl]-phenylmethanone is sourced from PubChem (CID 13488510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).