1-[2-(4-methylsulfanylphenyl)-2-oxoethyl]azepane-2,7-dione

C15H17NO3S — CID 62023423

IUPAC1-[2-(4-methylsulfanylphenyl)-2-oxoethyl]azepane-2,7-dione
SMILESCSc1ccc(C(=O)CN2C(=O)CCCCC2=O)cc1
InChIInChI=1S/C15H17NO3S/c1-20-12-8-6-11(7-9-12)13(17)10-16-14(18)4-2-3-5-15(16)19/h6-9H,2-5,10H2,1H3
InChIKeyGRZMMNPBOCXQBB-UHFFFAOYSA-N
MW291.37 g/mol
LogP2.52
Rot. Bonds4

About 1-[2-(4-methylsulfanylphenyl)-2-oxoethyl]azepane-2,7-dione

1-[2-(4-methylsulfanylphenyl)-2-oxoethyl]azepane-2,7-dione (PubChem CID 62023423) has the molecular formula C15H17NO3S and a molecular weight of 291.37 g/mol. Its IUPAC name is 1-[2-(4-methylsulfanylphenyl)-2-oxoethyl]azepane-2,7-dione.

Molecular Properties

Compound Name1-[2-(4-methylsulfanylphenyl)-2-oxoethyl]azepane-2,7-dione
PubChem CID62023423
Molecular FormulaC15H17NO3S
Molecular Weight291.37 g/mol
Exact Mass291.09
IUPAC Name1-[2-(4-methylsulfanylphenyl)-2-oxoethyl]azepane-2,7-dione
SMILESCSc1ccc(C(=O)CN2C(=O)CCCCC2=O)cc1
InChIInChI=1S/C15H17NO3S/c1-20-12-8-6-11(7-9-12)13(17)10-16-14(18)4-2-3-5-15(16)19/h6-9H,2-5,10H2,1H3
InChIKeyGRZMMNPBOCXQBB-UHFFFAOYSA-N
XLogP2.52
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.37
LogP ≤ 52.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[2-(4-methylsulfanylphenyl)-2-oxoethyl]piperidin-2-one
CID 62024658
1-[2-(4-ethylphenyl)-2-oxoethyl]azepane-2,7-dione
CID 62023043
3,3-dimethyl-1-[2-(4-methylsulfanylphenyl)-2-oxoethyl]pyrrolidine-2,5-dione
CID 65301818
1-[2-(3,4-difluorophenyl)-2-oxoethyl]azepane-2,7-dione
CID 62023044
1-phenacylpyrrolidine-2,5-dione
CID 717114
2-(4-ethylpiperazin-1-yl)-1-(4-methylsulfanylphenyl)ethanone
CID 43227541
2-(1,3-dihydroisoindol-2-yl)-1-(4-methylsulfanylphenyl)ethanone
CID 62206768
1-[2-(4-chlorophenyl)-2-oxoethyl]-4-methylpiperidine-2,6-dione
CID 79506256
3-[2-(4-methylsulfanylphenyl)-2-oxoethyl]-1,3-oxazolidin-2-one
CID 62023548
1-(4-methylsulfanylphenyl)-2-propylsulfanylethanone
CID 43802078
1-[2-(2-methylphenyl)-2-oxoethyl]azepane-2,7-dione
CID 62024351
(2,5-dioxopyrrolidin-1-yl) 4-[2-(2,5-dioxopyrrolidin-1-yl)acetyl]benzoate
CID 170372063

Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-methylsulfanylphenyl)-2-oxoethyl]azepane-2,7-dione?
The IUPAC name of 1-[2-(4-methylsulfanylphenyl)-2-oxoethyl]azepane-2,7-dione (CID 62023423) is 1-[2-(4-methylsulfanylphenyl)-2-oxoethyl]azepane-2,7-dione.
What is the SMILES notation for 1-[2-(4-methylsulfanylphenyl)-2-oxoethyl]azepane-2,7-dione?
The canonical SMILES for 1-[2-(4-methylsulfanylphenyl)-2-oxoethyl]azepane-2,7-dione is CSc1ccc(C(=O)CN2C(=O)CCCCC2=O)cc1.
What is the InChIKey of 1-[2-(4-methylsulfanylphenyl)-2-oxoethyl]azepane-2,7-dione?
The InChIKey is GRZMMNPBOCXQBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17NO3S/c1-20-12-8-6-11(7-9-12)13(17)10-16-14(18)4-2-3-5-15(16)19/h6-9H,2-5,10H2,1H3.
What are the key properties of 1-[2-(4-methylsulfanylphenyl)-2-oxoethyl]azepane-2,7-dione?
1-[2-(4-methylsulfanylphenyl)-2-oxoethyl]azepane-2,7-dione has a molecular weight of 291.37 g/mol, XLogP of 2.52, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-methylsulfanylphenyl)-2-oxoethyl]azepane-2,7-dione is sourced from PubChem (CID 62023423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).