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

C8H14ClNS2 — CID 7216

IUPAC2-chloroprop-2-enyl N,N-diethylcarbamodithioate
SMILESC=C(Cl)CSC(=S)N(CC)CC
InChIInChI=1S/C8H14ClNS2/c1-4-10(5-2)8(11)12-6-7(3)9/h3-6H2,1-2H3
InChIKeyXJCLWVXTCRQIDI-UHFFFAOYSA-N
MW223.79 g/mol
LogP3.10
Rot. Bonds4

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

2-chloroprop-2-enyl N,N-diethylcarbamodithioate (PubChem CID 7216) has the molecular formula C8H14ClNS2 and a molecular weight of 223.79 g/mol. Its IUPAC name is 2-chloroprop-2-enyl N,N-diethylcarbamodithioate.

Molecular Properties

Compound Name2-chloroprop-2-enyl N,N-diethylcarbamodithioate
PubChem CID7216
Molecular FormulaC8H14ClNS2
Molecular Weight223.79 g/mol
Exact Mass223.03
IUPAC Name2-chloroprop-2-enyl N,N-diethylcarbamodithioate
SMILESC=C(Cl)CSC(=S)N(CC)CC
InChIInChI=1S/C8H14ClNS2/c1-4-10(5-2)8(11)12-6-7(3)9/h3-6H2,1-2H3
InChIKeyXJCLWVXTCRQIDI-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': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-chloroprop-2-enyl N,N-diethylcarbamodithioate?
The IUPAC name of 2-chloroprop-2-enyl N,N-diethylcarbamodithioate (CID 7216) is 2-chloroprop-2-enyl N,N-diethylcarbamodithioate.
What is the SMILES notation for 2-chloroprop-2-enyl N,N-diethylcarbamodithioate?
The canonical SMILES for 2-chloroprop-2-enyl N,N-diethylcarbamodithioate is C=C(Cl)CSC(=S)N(CC)CC.
What is the InChIKey of 2-chloroprop-2-enyl N,N-diethylcarbamodithioate?
The InChIKey is XJCLWVXTCRQIDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14ClNS2/c1-4-10(5-2)8(11)12-6-7(3)9/h3-6H2,1-2H3.
What are the key properties of 2-chloroprop-2-enyl N,N-diethylcarbamodithioate?
2-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 2-chloroprop-2-enyl N,N-diethylcarbamodithioate is sourced from PubChem (CID 7216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).