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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Related Compounds

2-[(4R,7S,10R,15R,18S,21R)-4,21-diacetyl-15-amino-7-[(1R)-1-hydroxyethyl]-10-(methylamino)-6,9,16,19-tetraoxo-1,2,12,13-tetrathia-5,8,17-triazacyclodocos-18-yl]acetic acid
CID 155459987
trans-tetramethyl (4R,11R)-6,9,18,21-tetraoxo-1,2,13,14-tetrathia-5,10,17,22-tetrazacyclotetracosane-4,11,16,23-tetracarboxylate
CID 177497009
(3R,5R)-5-acetyl-3-fluoropyrrolidin-2-one
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4-(methylamino)-7-propanoyldithiocan-5-one
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(3S)-3-(methylamino)azetidin-2-one
CID 118915758
(4S)-4-acetyl-1,3-oxazolidin-2-one
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(11R,14S)-6-acetamido-2,5,13-trioxo-8,9-dithia-1,4,12-triazabicyclo[12.3.0]heptadecane-11-carboxamide
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methyl (2S,4S)-4-acetamido-5-oxopyrrolidine-2-carboxylate
CID 45089540
(3R,6R)-6-acetyl-3,4-dimethylpiperazin-2-one
CID 59248753
4-acetyl-7-(methylamino)-3,4,7,8,9,9a-hexahydro-1H-pyrido[2,1-c][1,4]thiazin-6-one
CID 58849882
1-[5-(methylamino)-2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl]ethanone
CID 163957368
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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).