[(E)-oct-2-enyl] N,N-dimethylcarbamodithioate

C11H21NS2 — CID 24977377

IUPAC[(E)-oct-2-enyl] N,N-dimethylcarbamodithioate
SMILESCCCCC/C=C/CSC(=S)N(C)C
InChIInChI=1S/C11H21NS2/c1-4-5-6-7-8-9-10-14-11(13)12(2)3/h8-9H,4-7,10H2,1-3H3/b9-8+
InChIKeyWJTZYKBVGVDAHC-CMDGGOBGSA-N
MW231.43 g/mol
LogP3.70
Rot. Bonds6

About [(E)-oct-2-enyl] N,N-dimethylcarbamodithioate

[(E)-oct-2-enyl] N,N-dimethylcarbamodithioate (PubChem CID 24977377) has the molecular formula C11H21NS2 and a molecular weight of 231.43 g/mol. Its IUPAC name is [(E)-oct-2-enyl] N,N-dimethylcarbamodithioate.

Molecular Properties

Compound Name[(E)-oct-2-enyl] N,N-dimethylcarbamodithioate
PubChem CID24977377
Molecular FormulaC11H21NS2
Molecular Weight231.43 g/mol
Exact Mass231.11
IUPAC Name[(E)-oct-2-enyl] N,N-dimethylcarbamodithioate
SMILESCCCCC/C=C/CSC(=S)N(C)C
InChIInChI=1S/C11H21NS2/c1-4-5-6-7-8-9-10-14-11(13)12(2)3/h8-9H,4-7,10H2,1-3H3/b9-8+
InChIKeyWJTZYKBVGVDAHC-CMDGGOBGSA-N
XLogP3.70
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.43
LogP ≤ 53.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(E)-oct-2-enyl] N,N-dimethylcarbamodithioate?
The IUPAC name of [(E)-oct-2-enyl] N,N-dimethylcarbamodithioate (CID 24977377) is [(E)-oct-2-enyl] N,N-dimethylcarbamodithioate.
What is the SMILES notation for [(E)-oct-2-enyl] N,N-dimethylcarbamodithioate?
The canonical SMILES for [(E)-oct-2-enyl] N,N-dimethylcarbamodithioate is CCCCC/C=C/CSC(=S)N(C)C.
What is the InChIKey of [(E)-oct-2-enyl] N,N-dimethylcarbamodithioate?
The InChIKey is WJTZYKBVGVDAHC-CMDGGOBGSA-N. The full InChI is InChI=1S/C11H21NS2/c1-4-5-6-7-8-9-10-14-11(13)12(2)3/h8-9H,4-7,10H2,1-3H3/b9-8+.
What are the key properties of [(E)-oct-2-enyl] N,N-dimethylcarbamodithioate?
[(E)-oct-2-enyl] N,N-dimethylcarbamodithioate has a molecular weight of 231.43 g/mol, XLogP of 3.70, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-oct-2-enyl] N,N-dimethylcarbamodithioate is sourced from PubChem (CID 24977377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).