chloromethyl N-cyanocarbamodithioate

C3H3ClN2S2 — CID 87630351

IUPACchloromethyl N-cyanocarbamodithioate
SMILESN#CNC(=S)SCCl
InChIInChI=1S/C3H3ClN2S2/c4-1-8-3(7)6-2-5/h1H2,(H,6,7)
InChIKeyPIQJIJCUVWQRSF-UHFFFAOYSA-N
MW166.66 g/mol
LogP1.27
Rot. Bonds1

About chloromethyl N-cyanocarbamodithioate

chloromethyl N-cyanocarbamodithioate (PubChem CID 87630351) has the molecular formula C3H3ClN2S2 and a molecular weight of 166.66 g/mol. Its IUPAC name is chloromethyl N-cyanocarbamodithioate.

Molecular Properties

Compound Namechloromethyl N-cyanocarbamodithioate
PubChem CID87630351
Molecular FormulaC3H3ClN2S2
Molecular Weight166.66 g/mol
Exact Mass165.94
IUPAC Namechloromethyl N-cyanocarbamodithioate
SMILESN#CNC(=S)SCCl
InChIInChI=1S/C3H3ClN2S2/c4-1-8-3(7)6-2-5/h1H2,(H,6,7)
InChIKeyPIQJIJCUVWQRSF-UHFFFAOYSA-N
XLogP1.27
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500166.66
LogP ≤ 51.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'enamine', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of chloromethyl N-cyanocarbamodithioate?
The IUPAC name of chloromethyl N-cyanocarbamodithioate (CID 87630351) is chloromethyl N-cyanocarbamodithioate.
What is the SMILES notation for chloromethyl N-cyanocarbamodithioate?
The canonical SMILES for chloromethyl N-cyanocarbamodithioate is N#CNC(=S)SCCl.
What is the InChIKey of chloromethyl N-cyanocarbamodithioate?
The InChIKey is PIQJIJCUVWQRSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H3ClN2S2/c4-1-8-3(7)6-2-5/h1H2,(H,6,7).
What are the key properties of chloromethyl N-cyanocarbamodithioate?
chloromethyl N-cyanocarbamodithioate has a molecular weight of 166.66 g/mol, XLogP of 1.27, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for chloromethyl N-cyanocarbamodithioate is sourced from PubChem (CID 87630351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).