[(E)-2-methylsulfonylethenyl] N,N-diethylcarbamodithioate

C8H15NO2S3 — CID 13308766

IUPAC[(E)-2-methylsulfonylethenyl] N,N-diethylcarbamodithioate
SMILESCCN(CC)C(=S)S/C=C/S(C)(=O)=O
InChIInChI=1S/C8H15NO2S3/c1-4-9(5-2)8(12)13-6-7-14(3,10)11/h6-7H,4-5H2,1-3H3/b7-6+
InChIKeyKTHRKQWWACIACP-VOTSOKGWSA-N
MW253.41 g/mol
LogP1.86
Rot. Bonds4

About [(E)-2-methylsulfonylethenyl] N,N-diethylcarbamodithioate

[(E)-2-methylsulfonylethenyl] N,N-diethylcarbamodithioate (PubChem CID 13308766) has the molecular formula C8H15NO2S3 and a molecular weight of 253.41 g/mol. Its IUPAC name is [(E)-2-methylsulfonylethenyl] N,N-diethylcarbamodithioate.

Molecular Properties

Compound Name[(E)-2-methylsulfonylethenyl] N,N-diethylcarbamodithioate
PubChem CID13308766
Molecular FormulaC8H15NO2S3
Molecular Weight253.41 g/mol
Exact Mass253.03
IUPAC Name[(E)-2-methylsulfonylethenyl] N,N-diethylcarbamodithioate
SMILESCCN(CC)C(=S)S/C=C/S(C)(=O)=O
InChIInChI=1S/C8H15NO2S3/c1-4-9(5-2)8(12)13-6-7-14(3,10)11/h6-7H,4-5H2,1-3H3/b7-6+
InChIKeyKTHRKQWWACIACP-VOTSOKGWSA-N
XLogP1.86
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.41
LogP ≤ 51.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [(E)-2-methylsulfonylethenyl] 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

Frequently Asked Questions

What is the IUPAC name of [(E)-2-methylsulfonylethenyl] N,N-diethylcarbamodithioate?
The IUPAC name of [(E)-2-methylsulfonylethenyl] N,N-diethylcarbamodithioate (CID 13308766) is [(E)-2-methylsulfonylethenyl] N,N-diethylcarbamodithioate.
What is the SMILES notation for [(E)-2-methylsulfonylethenyl] N,N-diethylcarbamodithioate?
The canonical SMILES for [(E)-2-methylsulfonylethenyl] N,N-diethylcarbamodithioate is CCN(CC)C(=S)S/C=C/S(C)(=O)=O.
What is the InChIKey of [(E)-2-methylsulfonylethenyl] N,N-diethylcarbamodithioate?
The InChIKey is KTHRKQWWACIACP-VOTSOKGWSA-N. The full InChI is InChI=1S/C8H15NO2S3/c1-4-9(5-2)8(12)13-6-7-14(3,10)11/h6-7H,4-5H2,1-3H3/b7-6+.
What are the key properties of [(E)-2-methylsulfonylethenyl] N,N-diethylcarbamodithioate?
[(E)-2-methylsulfonylethenyl] N,N-diethylcarbamodithioate has a molecular weight of 253.41 g/mol, XLogP of 1.86, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-2-methylsulfonylethenyl] N,N-diethylcarbamodithioate is sourced from PubChem (CID 13308766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).