4-(methylamino)-7-propanoyldithiocan-5-one

C10H17NO2S2 — CID 170191832

IUPAC4-(methylamino)-7-propanoyldithiocan-5-one
SMILESCCC(=O)C1CSSCC(NC)C(=O)C1
InChIInChI=1S/C10H17NO2S2/c1-3-9(12)7-4-10(13)8(11-2)6-15-14-5-7/h7-8,11H,3-6H2,1-2H3
InChIKeyXRGLOHPMCUJISS-UHFFFAOYSA-N
MW247.38 g/mol
LogP1.52
Rot. Bonds3

About 4-(methylamino)-7-propanoyldithiocan-5-one

4-(methylamino)-7-propanoyldithiocan-5-one (PubChem CID 170191832) has the molecular formula C10H17NO2S2 and a molecular weight of 247.38 g/mol. Its IUPAC name is 4-(methylamino)-7-propanoyldithiocan-5-one.

Molecular Properties

Compound Name4-(methylamino)-7-propanoyldithiocan-5-one
PubChem CID170191832
Molecular FormulaC10H17NO2S2
Molecular Weight247.38 g/mol
Exact Mass247.07
IUPAC Name4-(methylamino)-7-propanoyldithiocan-5-one
SMILESCCC(=O)C1CSSCC(NC)C(=O)C1
InChIInChI=1S/C10H17NO2S2/c1-3-9(12)7-4-10(13)8(11-2)6-15-14-5-7/h7-8,11H,3-6H2,1-2H3
InChIKeyXRGLOHPMCUJISS-UHFFFAOYSA-N
XLogP1.52
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.38
LogP ≤ 51.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 4-(methylamino)-7-propanoyldithiocan-5-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-propanoylcyclohexane-1,3-dione
CID 159256323
1-[3-(methylamino)cyclobutyl]propan-1-one
CID 165469771
calcium bis(2-oxo-4-propanoylcyclohexane-1-carboxylate)
CID 141202121
4-acetyl-7-(methylamino)-1,2,5-dithiazocan-6-one
CID 59105017
N-methyl-4-propanoylcyclohexane-1-carboxamide
CID 170174898
5-[3-(3,5-dioxo-4-propanoylcyclohexyl)phenyl]-2-propanoylcyclohexane-1,3-dione
CID 54203960
1-(1,3-dithian-5-yl)propan-1-one
CID 58364445
1-(4-phenylcyclohexyl)propan-1-one
CID 13042788
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
2-propanoyl-5-propan-2-ylcyclohexane-1,3-dione
CID 52950248
1-(4-hydroxycyclohexyl)propan-1-one
CID 51039861
(3R,7R,11E)-3-(2-aminoacetyl)-7-(methylamino)-1,9-dithia-4-azacyclotridec-11-en-6-one
CID 59409578

Frequently Asked Questions

What is the IUPAC name of 4-(methylamino)-7-propanoyldithiocan-5-one?
The IUPAC name of 4-(methylamino)-7-propanoyldithiocan-5-one (CID 170191832) is 4-(methylamino)-7-propanoyldithiocan-5-one.
What is the SMILES notation for 4-(methylamino)-7-propanoyldithiocan-5-one?
The canonical SMILES for 4-(methylamino)-7-propanoyldithiocan-5-one is CCC(=O)C1CSSCC(NC)C(=O)C1.
What is the InChIKey of 4-(methylamino)-7-propanoyldithiocan-5-one?
The InChIKey is XRGLOHPMCUJISS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17NO2S2/c1-3-9(12)7-4-10(13)8(11-2)6-15-14-5-7/h7-8,11H,3-6H2,1-2H3.
What are the key properties of 4-(methylamino)-7-propanoyldithiocan-5-one?
4-(methylamino)-7-propanoyldithiocan-5-one has a molecular weight of 247.38 g/mol, XLogP of 1.52, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(methylamino)-7-propanoyldithiocan-5-one is sourced from PubChem (CID 170191832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).