1-(2-phenylsulfanylethyl)azepane-2,7-dione

C14H17NO2S — CID 112731273

IUPAC1-(2-phenylsulfanylethyl)azepane-2,7-dione
SMILESO=C1CCCCC(=O)N1CCSc1ccccc1
InChIInChI=1S/C14H17NO2S/c16-13-8-4-5-9-14(17)15(13)10-11-18-12-6-2-1-3-7-12/h1-3,6-7H,4-5,8-11H2
InChIKeyPPTXDJIDUVOZTM-UHFFFAOYSA-N
MW263.36 g/mol
LogP2.71
Rot. Bonds4

About 1-(2-phenylsulfanylethyl)azepane-2,7-dione

1-(2-phenylsulfanylethyl)azepane-2,7-dione (PubChem CID 112731273) has the molecular formula C14H17NO2S and a molecular weight of 263.36 g/mol. Its IUPAC name is 1-(2-phenylsulfanylethyl)azepane-2,7-dione.

Molecular Properties

Compound Name1-(2-phenylsulfanylethyl)azepane-2,7-dione
PubChem CID112731273
Molecular FormulaC14H17NO2S
Molecular Weight263.36 g/mol
Exact Mass263.10
IUPAC Name1-(2-phenylsulfanylethyl)azepane-2,7-dione
SMILESO=C1CCCCC(=O)N1CCSc1ccccc1
InChIInChI=1S/C14H17NO2S/c16-13-8-4-5-9-14(17)15(13)10-11-18-12-6-2-1-3-7-12/h1-3,6-7H,4-5,8-11H2
InChIKeyPPTXDJIDUVOZTM-UHFFFAOYSA-N
XLogP2.71
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.36
LogP ≤ 52.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

6-amino-1-(2-phenylsulfanylethyl)-3,4-dihydroquinolin-2-one
CID 79227394
1-(3-amino-3-phenylpropyl)azepane-2,7-dione
CID 80507605
1-(2-phenylsulfanylethyl)piperidine;hydrochloride
CID 21317512
5-hydroxy-1-(2-phenylsulfanylethyl)azepan-2-one
CID 24789391
1-(2-phenylsulfanylethyl)-3-propylimidazol-2-one
CID 80581990
1-methyl-3-(2-phenylsulfanylethyl)imidazolidin-2-one
CID 79349024
1-[2-(4-amino-3-methylphenyl)sulfanylethyl]pyrrolidine-2,5-dione
CID 79149005
(2E)-2-(1-hydroxy-3-phenylsulfanylpropylidene)cyclohexan-1-one
CID 177456999
2-(2-phenylsulfanylethyl)-3,4-dihydro-1H-isoquinoline
CID 901226
1-(2-phenylsulfanylethyl)pyrrolidine-3,4-diol
CID 106672594
7-chloro-1-(2-phenylsulfanylethyl)indole-2,3-dione
CID 79227870
6,6-dimethyl-1-(2-phenylsulfanylethyl)piperazine-2,5-dione
CID 79224358

Frequently Asked Questions

What is the IUPAC name of 1-(2-phenylsulfanylethyl)azepane-2,7-dione?
The IUPAC name of 1-(2-phenylsulfanylethyl)azepane-2,7-dione (CID 112731273) is 1-(2-phenylsulfanylethyl)azepane-2,7-dione.
What is the SMILES notation for 1-(2-phenylsulfanylethyl)azepane-2,7-dione?
The canonical SMILES for 1-(2-phenylsulfanylethyl)azepane-2,7-dione is O=C1CCCCC(=O)N1CCSc1ccccc1.
What is the InChIKey of 1-(2-phenylsulfanylethyl)azepane-2,7-dione?
The InChIKey is PPTXDJIDUVOZTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO2S/c16-13-8-4-5-9-14(17)15(13)10-11-18-12-6-2-1-3-7-12/h1-3,6-7H,4-5,8-11H2.
What are the key properties of 1-(2-phenylsulfanylethyl)azepane-2,7-dione?
1-(2-phenylsulfanylethyl)azepane-2,7-dione has a molecular weight of 263.36 g/mol, XLogP of 2.71, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-phenylsulfanylethyl)azepane-2,7-dione is sourced from PubChem (CID 112731273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).