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

C10H19NS2 — CID 24977334

IUPAC[(E)-hept-2-enyl] N,N-dimethylcarbamodithioate
SMILESCCCC/C=C/CSC(=S)N(C)C
InChIInChI=1S/C10H19NS2/c1-4-5-6-7-8-9-13-10(12)11(2)3/h7-8H,4-6,9H2,1-3H3/b8-7+
InChIKeySHHXGVVALSNSJS-BQYQJAHWSA-N
MW217.40 g/mol
LogP3.31
Rot. Bonds5

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

[(E)-hept-2-enyl] N,N-dimethylcarbamodithioate (PubChem CID 24977334) has the molecular formula C10H19NS2 and a molecular weight of 217.40 g/mol. Its IUPAC name is [(E)-hept-2-enyl] N,N-dimethylcarbamodithioate.

Molecular Properties

Compound Name[(E)-hept-2-enyl] N,N-dimethylcarbamodithioate
PubChem CID24977334
Molecular FormulaC10H19NS2
Molecular Weight217.40 g/mol
Exact Mass217.10
IUPAC Name[(E)-hept-2-enyl] N,N-dimethylcarbamodithioate
SMILESCCCC/C=C/CSC(=S)N(C)C
InChIInChI=1S/C10H19NS2/c1-4-5-6-7-8-9-13-10(12)11(2)3/h7-8H,4-6,9H2,1-3H3/b8-7+
InChIKeySHHXGVVALSNSJS-BQYQJAHWSA-N
XLogP3.31
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.40
LogP ≤ 53.31
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)-hept-2-enyl] N,N-dimethylcarbamodithioate?
The IUPAC name of [(E)-hept-2-enyl] N,N-dimethylcarbamodithioate (CID 24977334) is [(E)-hept-2-enyl] N,N-dimethylcarbamodithioate.
What is the SMILES notation for [(E)-hept-2-enyl] N,N-dimethylcarbamodithioate?
The canonical SMILES for [(E)-hept-2-enyl] N,N-dimethylcarbamodithioate is CCCC/C=C/CSC(=S)N(C)C.
What is the InChIKey of [(E)-hept-2-enyl] N,N-dimethylcarbamodithioate?
The InChIKey is SHHXGVVALSNSJS-BQYQJAHWSA-N. The full InChI is InChI=1S/C10H19NS2/c1-4-5-6-7-8-9-13-10(12)11(2)3/h7-8H,4-6,9H2,1-3H3/b8-7+.
What are the key properties of [(E)-hept-2-enyl] N,N-dimethylcarbamodithioate?
[(E)-hept-2-enyl] N,N-dimethylcarbamodithioate has a molecular weight of 217.40 g/mol, XLogP of 3.31, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-hept-2-enyl] N,N-dimethylcarbamodithioate is sourced from PubChem (CID 24977334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).