[(Z)-5,5,5-trichloropent-2-enyl] N,N-diethylcarbamodithioate

C10H16Cl3NS2 — CID 5385983

IUPAC[(Z)-5,5,5-trichloropent-2-enyl] N,N-diethylcarbamodithioate
SMILESCCN(CC)C(=S)SC/C=C\CC(Cl)(Cl)Cl
InChIInChI=1S/C10H16Cl3NS2/c1-3-14(4-2)9(15)16-8-6-5-7-10(11,12)13/h5-6H,3-4,7-8H2,1-2H3/b6-5-
InChIKeyXPUHWBLVEZBGOF-WAYWQWQTSA-N
MW320.74 g/mol
LogP4.66
Rot. Bonds5

About [(Z)-5,5,5-trichloropent-2-enyl] N,N-diethylcarbamodithioate

[(Z)-5,5,5-trichloropent-2-enyl] N,N-diethylcarbamodithioate (PubChem CID 5385983) has the molecular formula C10H16Cl3NS2 and a molecular weight of 320.74 g/mol. Its IUPAC name is [(Z)-5,5,5-trichloropent-2-enyl] N,N-diethylcarbamodithioate.

Molecular Properties

Compound Name[(Z)-5,5,5-trichloropent-2-enyl] N,N-diethylcarbamodithioate
PubChem CID5385983
Molecular FormulaC10H16Cl3NS2
Molecular Weight320.74 g/mol
Exact Mass318.98
IUPAC Name[(Z)-5,5,5-trichloropent-2-enyl] N,N-diethylcarbamodithioate
SMILESCCN(CC)C(=S)SC/C=C\CC(Cl)(Cl)Cl
InChIInChI=1S/C10H16Cl3NS2/c1-3-14(4-2)9(15)16-8-6-5-7-10(11,12)13/h5-6H,3-4,7-8H2,1-2H3/b6-5-
InChIKeyXPUHWBLVEZBGOF-WAYWQWQTSA-N
XLogP4.66
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.74
LogP ≤ 54.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze [(Z)-5,5,5-trichloropent-2-enyl] 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-hydroxypropyl N,N-diethylcarbamodithioate
CID 16726125
(3-hydroxy-3-methylbutyl) N,N-diethylcarbamodithioate
CID 111753425
8-hydroxyoctyl N,N-diethylcarbamodithioate
CID 15486285
diethylcarbamothioylsulfanyl N,N-diethylcarbamodithioate;gold
CID 87918592
(diethylcarbamothioyltrisulfanyl) N,N-diethylcarbamodithioate
CID 54321887
bis(diethylcarbamothioylsulfanyl)lead
CID 16685131
[(E)-6,6-difluoro-5-methylhex-3-enyl] N,N-diethylcarbamodithioate
CID 23020186
2,2-dicyanoethenyl N,N-diethylcarbamodithioate
CID 13236873
2-(diethylcarbamothioylsulfanyl)ethanesulfonic acid
CID 3014360
diethylcarbamothioylsulfanyl N,N-diethylcarbamodithioate;bis(dimethylcarbamothioylsulfanyl N,N-dimethylcarbamodithioate)
CID 174871842
[tert-butyl(dimethyl)silyl] N,N-diethylcarbamodithioate
CID 91733838
[diethylcarbamothioylsulfanyl(iodo)bismuthanyl] N,N-diethylcarbamodithioate
CID 6329123

Frequently Asked Questions

What is the IUPAC name of [(Z)-5,5,5-trichloropent-2-enyl] N,N-diethylcarbamodithioate?
The IUPAC name of [(Z)-5,5,5-trichloropent-2-enyl] N,N-diethylcarbamodithioate (CID 5385983) is [(Z)-5,5,5-trichloropent-2-enyl] N,N-diethylcarbamodithioate.
What is the SMILES notation for [(Z)-5,5,5-trichloropent-2-enyl] N,N-diethylcarbamodithioate?
The canonical SMILES for [(Z)-5,5,5-trichloropent-2-enyl] N,N-diethylcarbamodithioate is CCN(CC)C(=S)SC/C=C\CC(Cl)(Cl)Cl.
What is the InChIKey of [(Z)-5,5,5-trichloropent-2-enyl] N,N-diethylcarbamodithioate?
The InChIKey is XPUHWBLVEZBGOF-WAYWQWQTSA-N. The full InChI is InChI=1S/C10H16Cl3NS2/c1-3-14(4-2)9(15)16-8-6-5-7-10(11,12)13/h5-6H,3-4,7-8H2,1-2H3/b6-5-.
What are the key properties of [(Z)-5,5,5-trichloropent-2-enyl] N,N-diethylcarbamodithioate?
[(Z)-5,5,5-trichloropent-2-enyl] N,N-diethylcarbamodithioate has a molecular weight of 320.74 g/mol, XLogP of 4.66, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z)-5,5,5-trichloropent-2-enyl] N,N-diethylcarbamodithioate is sourced from PubChem (CID 5385983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).