1-chloroprop-2-enyl N,N-diethylcarbamodithioate

C8H14ClNS2 — CID 18924589

IUPAC1-chloroprop-2-enyl N,N-diethylcarbamodithioate
SMILESC=CC(Cl)SC(=S)N(CC)CC
InChIInChI=1S/C8H14ClNS2/c1-4-7(9)12-8(11)10(5-2)6-3/h4,7H,1,5-6H2,2-3H3
InChIKeyBIDKMWRQPGDXNS-UHFFFAOYSA-N
MW223.79 g/mol
LogP3.10
Rot. Bonds4

About 1-chloroprop-2-enyl N,N-diethylcarbamodithioate

1-chloroprop-2-enyl N,N-diethylcarbamodithioate (PubChem CID 18924589) has the molecular formula C8H14ClNS2 and a molecular weight of 223.79 g/mol. Its IUPAC name is 1-chloroprop-2-enyl N,N-diethylcarbamodithioate.

Molecular Properties

Compound Name1-chloroprop-2-enyl N,N-diethylcarbamodithioate
PubChem CID18924589
Molecular FormulaC8H14ClNS2
Molecular Weight223.79 g/mol
Exact Mass223.03
IUPAC Name1-chloroprop-2-enyl N,N-diethylcarbamodithioate
SMILESC=CC(Cl)SC(=S)N(CC)CC
InChIInChI=1S/C8H14ClNS2/c1-4-7(9)12-8(11)10(5-2)6-3/h4,7H,1,5-6H2,2-3H3
InChIKeyBIDKMWRQPGDXNS-UHFFFAOYSA-N
XLogP3.10
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.79
LogP ≤ 53.10
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'}

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Frequently Asked Questions

What is the IUPAC name of 1-chloroprop-2-enyl N,N-diethylcarbamodithioate?
The IUPAC name of 1-chloroprop-2-enyl N,N-diethylcarbamodithioate (CID 18924589) is 1-chloroprop-2-enyl N,N-diethylcarbamodithioate.
What is the SMILES notation for 1-chloroprop-2-enyl N,N-diethylcarbamodithioate?
The canonical SMILES for 1-chloroprop-2-enyl N,N-diethylcarbamodithioate is C=CC(Cl)SC(=S)N(CC)CC.
What is the InChIKey of 1-chloroprop-2-enyl N,N-diethylcarbamodithioate?
The InChIKey is BIDKMWRQPGDXNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14ClNS2/c1-4-7(9)12-8(11)10(5-2)6-3/h4,7H,1,5-6H2,2-3H3.
What are the key properties of 1-chloroprop-2-enyl N,N-diethylcarbamodithioate?
1-chloroprop-2-enyl N,N-diethylcarbamodithioate has a molecular weight of 223.79 g/mol, XLogP of 3.10, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloroprop-2-enyl N,N-diethylcarbamodithioate is sourced from PubChem (CID 18924589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).