propan-2-ylsulfanyl N,N-diethylcarbamodithioate

C8H17NS3 — CID 46197112

IUPACpropan-2-ylsulfanyl N,N-diethylcarbamodithioate
SMILESCCN(CC)C(=S)SSC(C)C
InChIInChI=1S/C8H17NS3/c1-5-9(6-2)8(10)12-11-7(3)4/h7H,5-6H2,1-4H3
InChIKeyVYORQLUXGQBXDY-UHFFFAOYSA-N
MW223.43 g/mol
LogP3.40
Rot. Bonds4

About propan-2-ylsulfanyl N,N-diethylcarbamodithioate

propan-2-ylsulfanyl N,N-diethylcarbamodithioate (PubChem CID 46197112) has the molecular formula C8H17NS3 and a molecular weight of 223.43 g/mol. Its IUPAC name is propan-2-ylsulfanyl N,N-diethylcarbamodithioate.

Molecular Properties

Compound Namepropan-2-ylsulfanyl N,N-diethylcarbamodithioate
PubChem CID46197112
Molecular FormulaC8H17NS3
Molecular Weight223.43 g/mol
Exact Mass223.05
IUPAC Namepropan-2-ylsulfanyl N,N-diethylcarbamodithioate
SMILESCCN(CC)C(=S)SSC(C)C
InChIInChI=1S/C8H17NS3/c1-5-9(6-2)8(10)12-11-7(3)4/h7H,5-6H2,1-4H3
InChIKeyVYORQLUXGQBXDY-UHFFFAOYSA-N
XLogP3.40
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.43
LogP ≤ 53.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze propan-2-ylsulfanyl 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 propan-2-ylsulfanyl N,N-diethylcarbamodithioate?
The IUPAC name of propan-2-ylsulfanyl N,N-diethylcarbamodithioate (CID 46197112) is propan-2-ylsulfanyl N,N-diethylcarbamodithioate.
What is the SMILES notation for propan-2-ylsulfanyl N,N-diethylcarbamodithioate?
The canonical SMILES for propan-2-ylsulfanyl N,N-diethylcarbamodithioate is CCN(CC)C(=S)SSC(C)C.
What is the InChIKey of propan-2-ylsulfanyl N,N-diethylcarbamodithioate?
The InChIKey is VYORQLUXGQBXDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H17NS3/c1-5-9(6-2)8(10)12-11-7(3)4/h7H,5-6H2,1-4H3.
What are the key properties of propan-2-ylsulfanyl N,N-diethylcarbamodithioate?
propan-2-ylsulfanyl N,N-diethylcarbamodithioate has a molecular weight of 223.43 g/mol, XLogP of 3.40, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-ylsulfanyl N,N-diethylcarbamodithioate is sourced from PubChem (CID 46197112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).