4-(1,3-dithiolan-2-yl)-N-(2-methoxyethyl)benzamide

C13H17NO2S2 — CID 18161968

IUPAC4-(1,3-dithiolan-2-yl)-N-(2-methoxyethyl)benzamide
SMILESCOCCNC(=O)c1ccc(C2SCCS2)cc1
InChIInChI=1S/C13H17NO2S2/c1-16-7-6-14-12(15)10-2-4-11(5-3-10)13-17-8-9-18-13/h2-5,13H,6-9H2,1H3,(H,14,15)
InChIKeyZCHKUEBZLPSGNR-UHFFFAOYSA-N
MW283.42 g/mol
LogP2.54
Rot. Bonds5

About 4-(1,3-dithiolan-2-yl)-N-(2-methoxyethyl)benzamide

4-(1,3-dithiolan-2-yl)-N-(2-methoxyethyl)benzamide (PubChem CID 18161968) has the molecular formula C13H17NO2S2 and a molecular weight of 283.42 g/mol. Its IUPAC name is 4-(1,3-dithiolan-2-yl)-N-(2-methoxyethyl)benzamide.

Molecular Properties

Compound Name4-(1,3-dithiolan-2-yl)-N-(2-methoxyethyl)benzamide
PubChem CID18161968
Molecular FormulaC13H17NO2S2
Molecular Weight283.42 g/mol
Exact Mass283.07
IUPAC Name4-(1,3-dithiolan-2-yl)-N-(2-methoxyethyl)benzamide
SMILESCOCCNC(=O)c1ccc(C2SCCS2)cc1
InChIInChI=1S/C13H17NO2S2/c1-16-7-6-14-12(15)10-2-4-11(5-3-10)13-17-8-9-18-13/h2-5,13H,6-9H2,1H3,(H,14,15)
InChIKeyZCHKUEBZLPSGNR-UHFFFAOYSA-N
XLogP2.54
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.42
LogP ≤ 52.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-(1,3-dithiolan-2-yl)-N-(2-ethoxyethyl)benzamide
CID 86919802
[(2S)-1-(2-methoxyethylamino)-1-oxopropan-2-yl] 4-(1,3-dithiolan-2-yl)benzoate
CID 8851040
[2-(2-methoxyethylamino)-2-oxoethyl] 4-(1,3-dithian-2-yl)benzoate
CID 8595187
4-(1,3-dithiolan-2-yl)-N-(2-phenylsulfanylethyl)benzamide
CID 9482965
4-(1,3-dithian-2-yl)-N-[3-(methylamino)propyl]benzamide
CID 119430624
N-[2-(4-chlorophenoxy)ethyl]-4-(1,3-dithian-2-yl)benzamide
CID 8743375
2-[[4-(1,3-dithiolan-2-yl)benzoyl]-(2-methoxyethyl)amino]acetic acid
CID 119189107
4-chloro-N-(2-methoxyethyl)benzamide
CID 3457742
N-[2-(2,6-dimethylanilino)-2-oxoethyl]-4-(1,3-dithiolan-2-yl)benzamide
CID 26904071
4-N-tert-butyl-1-N-(2-methoxyethyl)benzene-1,4-dicarboxamide
CID 47437380
4-cyclopentyloxy-N-(2-methoxyethyl)benzamide
CID 34396260
4-(1,3-dithiolan-2-yl)-N-[(2R)-2-phenylbutyl]benzamide
CID 26702921

Frequently Asked Questions

What is the IUPAC name of 4-(1,3-dithiolan-2-yl)-N-(2-methoxyethyl)benzamide?
The IUPAC name of 4-(1,3-dithiolan-2-yl)-N-(2-methoxyethyl)benzamide (CID 18161968) is 4-(1,3-dithiolan-2-yl)-N-(2-methoxyethyl)benzamide.
What is the SMILES notation for 4-(1,3-dithiolan-2-yl)-N-(2-methoxyethyl)benzamide?
The canonical SMILES for 4-(1,3-dithiolan-2-yl)-N-(2-methoxyethyl)benzamide is COCCNC(=O)c1ccc(C2SCCS2)cc1.
What is the InChIKey of 4-(1,3-dithiolan-2-yl)-N-(2-methoxyethyl)benzamide?
The InChIKey is ZCHKUEBZLPSGNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO2S2/c1-16-7-6-14-12(15)10-2-4-11(5-3-10)13-17-8-9-18-13/h2-5,13H,6-9H2,1H3,(H,14,15).
What are the key properties of 4-(1,3-dithiolan-2-yl)-N-(2-methoxyethyl)benzamide?
4-(1,3-dithiolan-2-yl)-N-(2-methoxyethyl)benzamide has a molecular weight of 283.42 g/mol, XLogP of 2.54, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,3-dithiolan-2-yl)-N-(2-methoxyethyl)benzamide is sourced from PubChem (CID 18161968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).