(3-oxocyclohexyl) N,N-diethylcarbamodithioate

C11H19NOS2 — CID 11586818

IUPAC(3-oxocyclohexyl) N,N-diethylcarbamodithioate
SMILESCCN(CC)C(=S)SC1CCCC(=O)C1
InChIInChI=1S/C11H19NOS2/c1-3-12(4-2)11(14)15-10-7-5-6-9(13)8-10/h10H,3-8H2,1-2H3
InChIKeyGSUHHEYJTICJJX-UHFFFAOYSA-N
MW245.41 g/mol
LogP2.86
Rot. Bonds3

About (3-oxocyclohexyl) N,N-diethylcarbamodithioate

(3-oxocyclohexyl) N,N-diethylcarbamodithioate (PubChem CID 11586818) has the molecular formula C11H19NOS2 and a molecular weight of 245.41 g/mol. Its IUPAC name is (3-oxocyclohexyl) N,N-diethylcarbamodithioate.

Molecular Properties

Compound Name(3-oxocyclohexyl) N,N-diethylcarbamodithioate
PubChem CID11586818
Molecular FormulaC11H19NOS2
Molecular Weight245.41 g/mol
Exact Mass245.09
IUPAC Name(3-oxocyclohexyl) N,N-diethylcarbamodithioate
SMILESCCN(CC)C(=S)SC1CCCC(=O)C1
InChIInChI=1S/C11H19NOS2/c1-3-12(4-2)11(14)15-10-7-5-6-9(13)8-10/h10H,3-8H2,1-2H3
InChIKeyGSUHHEYJTICJJX-UHFFFAOYSA-N
XLogP2.86
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.41
LogP ≤ 52.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (3-oxocyclohexyl) N,N-diethylcarbamodithioate 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

3-ethylsulfanylcyclohexan-1-one
CID 11815998
(1-benzyl-2-oxoazepan-4-yl) N,N-diethylcarbamodithioate
CID 102072685
(3-oxocyclohexyl) pyrrolidine-1-carbodithioate
CID 11608444
(2-hydroxycyclohexyl) N,N-diethylcarbamodithioate
CID 71421725
3-(2-methylbutylsulfanyl)cyclohexan-1-one
CID 107752714
ethyl 2-(3-oxocyclohexyl)sulfanylacetate
CID 64715245
3-(2-methylpropylsulfanyl)cyclohexan-1-one
CID 64715453
3-(3-hydroxybutan-2-ylsulfanyl)cyclohexan-1-one
CID 107771490
[(3S,5R)-5-methyl-2-oxooxolan-3-yl] N,N-diethylcarbamodithioate
CID 94870764
[(3R)-2,5-dioxo-1-phenylpyrrolidin-3-yl] N,N-diethylcarbamodithioate
CID 695301
3-cyclopropylsulfanylcyclopentan-1-one
CID 58370066
ethyl (1R)-3-oxocyclohexane-1-carboxylate
CID 6933063

Frequently Asked Questions

What is the IUPAC name of (3-oxocyclohexyl) N,N-diethylcarbamodithioate?
The IUPAC name of (3-oxocyclohexyl) N,N-diethylcarbamodithioate (CID 11586818) is (3-oxocyclohexyl) N,N-diethylcarbamodithioate.
What is the SMILES notation for (3-oxocyclohexyl) N,N-diethylcarbamodithioate?
The canonical SMILES for (3-oxocyclohexyl) N,N-diethylcarbamodithioate is CCN(CC)C(=S)SC1CCCC(=O)C1.
What is the InChIKey of (3-oxocyclohexyl) N,N-diethylcarbamodithioate?
The InChIKey is GSUHHEYJTICJJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19NOS2/c1-3-12(4-2)11(14)15-10-7-5-6-9(13)8-10/h10H,3-8H2,1-2H3.
What are the key properties of (3-oxocyclohexyl) N,N-diethylcarbamodithioate?
(3-oxocyclohexyl) N,N-diethylcarbamodithioate has a molecular weight of 245.41 g/mol, XLogP of 2.86, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3-oxocyclohexyl) N,N-diethylcarbamodithioate is sourced from PubChem (CID 11586818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).