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

C14H19NO2S2 — CID 86919802

IUPAC4-(1,3-dithiolan-2-yl)-N-(2-ethoxyethyl)benzamide
SMILESCCOCCNC(=O)c1ccc(C2SCCS2)cc1
InChIInChI=1S/C14H19NO2S2/c1-2-17-8-7-15-13(16)11-3-5-12(6-4-11)14-18-9-10-19-14/h3-6,14H,2,7-10H2,1H3,(H,15,16)
InChIKeyODFGCNZJDNYRGX-UHFFFAOYSA-N
MW297.45 g/mol
LogP2.93
Rot. Bonds6

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

4-(1,3-dithiolan-2-yl)-N-(2-ethoxyethyl)benzamide (PubChem CID 86919802) has the molecular formula C14H19NO2S2 and a molecular weight of 297.45 g/mol. Its IUPAC name is 4-(1,3-dithiolan-2-yl)-N-(2-ethoxyethyl)benzamide.

Molecular Properties

Compound Name4-(1,3-dithiolan-2-yl)-N-(2-ethoxyethyl)benzamide
PubChem CID86919802
Molecular FormulaC14H19NO2S2
Molecular Weight297.45 g/mol
Exact Mass297.09
IUPAC Name4-(1,3-dithiolan-2-yl)-N-(2-ethoxyethyl)benzamide
SMILESCCOCCNC(=O)c1ccc(C2SCCS2)cc1
InChIInChI=1S/C14H19NO2S2/c1-2-17-8-7-15-13(16)11-3-5-12(6-4-11)14-18-9-10-19-14/h3-6,14H,2,7-10H2,1H3,(H,15,16)
InChIKeyODFGCNZJDNYRGX-UHFFFAOYSA-N
XLogP2.93
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.45
LogP ≤ 52.93
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-methoxyethyl)benzamide
CID 18161968
4-(1,3-dithiolan-2-yl)-N-[2-[4-(trifluoromethyl)phenoxy]ethyl]benzamide
CID 122157598
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
N-(2-aminoethyl)-4-(1,3-dithian-2-yl)benzamide;hydrochloride
CID 119382886
N-[2-(diethylamino)propyl]-4-(1,3-dithiolan-2-yl)benzamide
CID 86981262
[(2S)-1-(2-methoxyethylamino)-1-oxopropan-2-yl] 4-(1,3-dithiolan-2-yl)benzoate
CID 8851040
ethyl 4-[[4-(1,3-dithiolan-2-yl)benzoyl]amino]piperidine-1-carboxylate
CID 31843166
4-(1,3-dithiolan-2-yl)-N-[(2R)-2-phenylbutyl]benzamide
CID 26702921
N-(2,4-dihydroxy-2-methylbutyl)-4-(1,3-dithiolan-2-yl)benzamide
CID 154871031
[2-(2-methoxyethylamino)-2-oxoethyl] 4-(1,3-dithian-2-yl)benzoate
CID 8595187

Frequently Asked Questions

What is the IUPAC name of 4-(1,3-dithiolan-2-yl)-N-(2-ethoxyethyl)benzamide?
The IUPAC name of 4-(1,3-dithiolan-2-yl)-N-(2-ethoxyethyl)benzamide (CID 86919802) is 4-(1,3-dithiolan-2-yl)-N-(2-ethoxyethyl)benzamide.
What is the SMILES notation for 4-(1,3-dithiolan-2-yl)-N-(2-ethoxyethyl)benzamide?
The canonical SMILES for 4-(1,3-dithiolan-2-yl)-N-(2-ethoxyethyl)benzamide is CCOCCNC(=O)c1ccc(C2SCCS2)cc1.
What is the InChIKey of 4-(1,3-dithiolan-2-yl)-N-(2-ethoxyethyl)benzamide?
The InChIKey is ODFGCNZJDNYRGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO2S2/c1-2-17-8-7-15-13(16)11-3-5-12(6-4-11)14-18-9-10-19-14/h3-6,14H,2,7-10H2,1H3,(H,15,16).
What are the key properties of 4-(1,3-dithiolan-2-yl)-N-(2-ethoxyethyl)benzamide?
4-(1,3-dithiolan-2-yl)-N-(2-ethoxyethyl)benzamide has a molecular weight of 297.45 g/mol, XLogP of 2.93, 6 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-ethoxyethyl)benzamide is sourced from PubChem (CID 86919802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).