1,3-Diisothiocyanatopropane

Base Information

• Chemical Name: 1,3-Diisothiocyanatopropane
• CAS No.: 52714-52-0
• Molecular Formula: C5H6N2S2
• Molecular Weight: 158.248
• European Community (EC) Number: 671-328-5
• DSSTox Substance ID: DTXSID901031712
• Nikkaji Number: J804.151B
• ChEMBL ID: CHEMBL3752304
• Mol file: 52714-52-0.mol

Synonyms:1,3-Diisothiocyanatopropane;1,3-Propane diisothiocyanate;109704-32-7;1,3-Propylene diisothiocyanate;52714-52-0;Propane, 1,3-diisothiocyanato-;1,3-propylenediisothiocyanate;1,3-Diisothiocyanatopropane #;SCHEMBL1854857;CHEMBL3752304;HSFDFWROECINQQ-UHFFFAOYSA-N;DTXSID901031712;MFCD08461845;AKOS006229277;FS-4936;FT-0606742;A802075;J-002318

Chemical Property of 1,3-Diisothiocyanatopropane

Chemical Property:

• XLogP3: 3.3
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 4
• Exact Mass: 157.99724055
• Heavy Atom Count: 9
• Complexity: 136

Purity/Quality:

Safty Information:

• Pictogram(s):  
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MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C(CN=C=S)CN=C=S

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