1-[(2-oxoazepan-1-yl)tetrasulfanyl]azepan-2-one

C12H20N2O2S4 — CID 71345797

IUPAC1-[(2-oxoazepan-1-yl)tetrasulfanyl]azepan-2-one
SMILESO=C1CCCCCN1SSSSN1CCCCCC1=O
InChIInChI=1S/C12H20N2O2S4/c15-11-7-3-1-5-9-13(11)17-19-20-18-14-10-6-2-4-8-12(14)16/h1-10H2
InChIKeyXEYLFOQGEVFORK-UHFFFAOYSA-N
MW352.57 g/mol
LogP4.30
Rot. Bonds5

About 1-[(2-oxoazepan-1-yl)tetrasulfanyl]azepan-2-one

1-[(2-oxoazepan-1-yl)tetrasulfanyl]azepan-2-one (PubChem CID 71345797) has the molecular formula C12H20N2O2S4 and a molecular weight of 352.57 g/mol. Its IUPAC name is 1-[(2-oxoazepan-1-yl)tetrasulfanyl]azepan-2-one.

Molecular Properties

Compound Name1-[(2-oxoazepan-1-yl)tetrasulfanyl]azepan-2-one
PubChem CID71345797
Molecular FormulaC12H20N2O2S4
Molecular Weight352.57 g/mol
Exact Mass352.04
IUPAC Name1-[(2-oxoazepan-1-yl)tetrasulfanyl]azepan-2-one
SMILESO=C1CCCCCN1SSSSN1CCCCCC1=O
InChIInChI=1S/C12H20N2O2S4/c15-11-7-3-1-5-9-13(11)17-19-20-18-14-10-6-2-4-8-12(14)16/h1-10H2
InChIKeyXEYLFOQGEVFORK-UHFFFAOYSA-N
XLogP4.30
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.57
LogP ≤ 54.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-methylsulfanylpiperidin-2-one
CID 123366332
1-[(1-methylpiperidin-3-yl)disulfanyl]azepan-2-one
CID 174353536
1-nitrosoazecan-2-one
CID 14270809
1-[(2-oxoazepan-1-yl)methyl]azepan-2-one
CID 11746692
2-fluoro-2-(2-oxoazepan-1-yl)acetic acid
CID 81296728
1-propan-2-ylazonan-2-one
CID 101216305
1-[methyl-bis(2-oxoazepan-1-yl)silyl]azepan-2-one
CID 140709512
1-(chloromethyl)azonan-2-one
CID 23348579
1-aminopiperidin-2-one;hydrochloride
CID 66839493
CID 174856842
CID 174856842
2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-6,10-dione
CID 58356997
1-acetylazonan-2-one
CID 19035113

Frequently Asked Questions

What is the IUPAC name of 1-[(2-oxoazepan-1-yl)tetrasulfanyl]azepan-2-one?
The IUPAC name of 1-[(2-oxoazepan-1-yl)tetrasulfanyl]azepan-2-one (CID 71345797) is 1-[(2-oxoazepan-1-yl)tetrasulfanyl]azepan-2-one.
What is the SMILES notation for 1-[(2-oxoazepan-1-yl)tetrasulfanyl]azepan-2-one?
The canonical SMILES for 1-[(2-oxoazepan-1-yl)tetrasulfanyl]azepan-2-one is O=C1CCCCCN1SSSSN1CCCCCC1=O.
What is the InChIKey of 1-[(2-oxoazepan-1-yl)tetrasulfanyl]azepan-2-one?
The InChIKey is XEYLFOQGEVFORK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N2O2S4/c15-11-7-3-1-5-9-13(11)17-19-20-18-14-10-6-2-4-8-12(14)16/h1-10H2.
What are the key properties of 1-[(2-oxoazepan-1-yl)tetrasulfanyl]azepan-2-one?
1-[(2-oxoazepan-1-yl)tetrasulfanyl]azepan-2-one has a molecular weight of 352.57 g/mol, XLogP of 4.30, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-oxoazepan-1-yl)tetrasulfanyl]azepan-2-one is sourced from PubChem (CID 71345797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).