4-acetyl-7-(methylamino)-1,2,5-dithiazocan-6-one

C8H14N2O2S2 — CID 59105017

IUPAC4-acetyl-7-(methylamino)-1,2,5-dithiazocan-6-one
SMILESCNC1CSSCC(C(C)=O)NC1=O
InChIInChI=1S/C8H14N2O2S2/c1-5(11)6-3-13-14-4-7(9-2)8(12)10-6/h6-7,9H,3-4H2,1-2H3,(H,10,12)
InChIKeyAJESLDKPSYRIPP-UHFFFAOYSA-N
MW234.35 g/mol
LogP0.04
Rot. Bonds2

About 4-acetyl-7-(methylamino)-1,2,5-dithiazocan-6-one

4-acetyl-7-(methylamino)-1,2,5-dithiazocan-6-one (PubChem CID 59105017) has the molecular formula C8H14N2O2S2 and a molecular weight of 234.35 g/mol. Its IUPAC name is 4-acetyl-7-(methylamino)-1,2,5-dithiazocan-6-one.

Molecular Properties

Compound Name4-acetyl-7-(methylamino)-1,2,5-dithiazocan-6-one
PubChem CID59105017
Molecular FormulaC8H14N2O2S2
Molecular Weight234.35 g/mol
Exact Mass234.05
IUPAC Name4-acetyl-7-(methylamino)-1,2,5-dithiazocan-6-one
SMILESCNC1CSSCC(C(C)=O)NC1=O
InChIInChI=1S/C8H14N2O2S2/c1-5(11)6-3-13-14-4-7(9-2)8(12)10-6/h6-7,9H,3-4H2,1-2H3,(H,10,12)
InChIKeyAJESLDKPSYRIPP-UHFFFAOYSA-N
XLogP0.04
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.35
LogP ≤ 50.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-acetyl-7-(methylamino)-1,2,5-dithiazocan-6-one?
The IUPAC name of 4-acetyl-7-(methylamino)-1,2,5-dithiazocan-6-one (CID 59105017) is 4-acetyl-7-(methylamino)-1,2,5-dithiazocan-6-one.
What is the SMILES notation for 4-acetyl-7-(methylamino)-1,2,5-dithiazocan-6-one?
The canonical SMILES for 4-acetyl-7-(methylamino)-1,2,5-dithiazocan-6-one is CNC1CSSCC(C(C)=O)NC1=O.
What is the InChIKey of 4-acetyl-7-(methylamino)-1,2,5-dithiazocan-6-one?
The InChIKey is AJESLDKPSYRIPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14N2O2S2/c1-5(11)6-3-13-14-4-7(9-2)8(12)10-6/h6-7,9H,3-4H2,1-2H3,(H,10,12).
What are the key properties of 4-acetyl-7-(methylamino)-1,2,5-dithiazocan-6-one?
4-acetyl-7-(methylamino)-1,2,5-dithiazocan-6-one has a molecular weight of 234.35 g/mol, XLogP of 0.04, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-acetyl-7-(methylamino)-1,2,5-dithiazocan-6-one is sourced from PubChem (CID 59105017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).