2-oxoazepane-3,3-dithiolate

C6H9NOS2-2 — CID 22026434

IUPAC2-oxoazepane-3,3-dithiolate
SMILESO=C1NCCCCC1([S-])[S-]
InChIInChI=1S/C6H11NOS2/c8-5-6(9,10)3-1-2-4-7-5/h9-10H,1-4H2,(H,7,8)/p-2
InChIKeyFNUDNVBBERZPJJ-UHFFFAOYSA-L
MW175.28 g/mol
LogP0.08
Rot. Bonds

About 2-oxoazepane-3,3-dithiolate

2-oxoazepane-3,3-dithiolate (PubChem CID 22026434) has the molecular formula C6H9NOS2-2 and a molecular weight of 175.28 g/mol. Its IUPAC name is 2-oxoazepane-3,3-dithiolate.

Molecular Properties

Compound Name2-oxoazepane-3,3-dithiolate
PubChem CID22026434
Molecular FormulaC6H9NOS2-2
Molecular Weight175.28 g/mol
Exact Mass175.01
IUPAC Name2-oxoazepane-3,3-dithiolate
SMILESO=C1NCCCCC1([S-])[S-]
InChIInChI=1S/C6H11NOS2/c8-5-6(9,10)3-1-2-4-7-5/h9-10H,1-4H2,(H,7,8)/p-2
InChIKeyFNUDNVBBERZPJJ-UHFFFAOYSA-L
XLogP0.08
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500175.28
LogP ≤ 50.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_1', 'substructure': 'N/A'}

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Related Compounds

2,13-diazaspiro[6.8]pentadecan-1-one
CID 175637955
3-methoxy-3-methylazepan-2-one
CID 89257718
8,11-diazaspiro[5.6]dodecane-7,12-dione
CID 82469216
1,2,11-triazaspiro[4.7]dodecan-12-one
CID 139384067
2,8-diazaspiro[5.5]undecan-1-one
CID 45074354
2,10-diazaspiro[4.6]undecan-1-one
CID 105433866
3-propan-2-yloxy-3-silylazepan-2-one
CID 123948321
(6S,11R)-11-hydroxy-2-azaspiro[5.5]undecan-1-one
CID 10397469
3-(4-fluorophenyl)-3-hydroxyazepan-2-one
CID 129078564
3,3-diethylpiperidin-2-one
CID 10329495
2,9-diazaspiro[4.5]decan-1-one
CID 23135196
10,10-dimethyl-1,1-dioxo-1,2,8-thiadiazecan-9-one
CID 100935292

Frequently Asked Questions

What is the IUPAC name of 2-oxoazepane-3,3-dithiolate?
The IUPAC name of 2-oxoazepane-3,3-dithiolate (CID 22026434) is 2-oxoazepane-3,3-dithiolate.
What is the SMILES notation for 2-oxoazepane-3,3-dithiolate?
The canonical SMILES for 2-oxoazepane-3,3-dithiolate is O=C1NCCCCC1([S-])[S-].
What is the InChIKey of 2-oxoazepane-3,3-dithiolate?
The InChIKey is FNUDNVBBERZPJJ-UHFFFAOYSA-L. The full InChI is InChI=1S/C6H11NOS2/c8-5-6(9,10)3-1-2-4-7-5/h9-10H,1-4H2,(H,7,8)/p-2.
What are the key properties of 2-oxoazepane-3,3-dithiolate?
2-oxoazepane-3,3-dithiolate has a molecular weight of 175.28 g/mol, XLogP of 0.08, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-oxoazepane-3,3-dithiolate is sourced from PubChem (CID 22026434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).