2-[3-(2-isocyanatoethylsulfanyl)-2-(2-isocyanatoethylsulfanylmethyl)propyl]sulfanylethyl cyanate

C13H19N3O3S3 — CID 159541871

IUPAC2-[3-(2-isocyanatoethylsulfanyl)-2-(2-isocyanatoethylsulfanylmethyl)propyl]sulfanylethyl cyanate
SMILESN#COCCSCC(CSCCN=C=O)CSCCN=C=O
InChIInChI=1S/C13H19N3O3S3/c14-10-19-3-6-22-9-13(7-20-4-1-15-11-17)8-21-5-2-16-12-18/h13H,1-9H2
InChIKeyZLYLUCFIFKGJRW-UHFFFAOYSA-N
MW361.51 g/mol
LogP1.97
Rot. Bonds15

About 2-[3-(2-isocyanatoethylsulfanyl)-2-(2-isocyanatoethylsulfanylmethyl)propyl]sulfanylethyl cyanate

2-[3-(2-isocyanatoethylsulfanyl)-2-(2-isocyanatoethylsulfanylmethyl)propyl]sulfanylethyl cyanate (PubChem CID 159541871) has the molecular formula C13H19N3O3S3 and a molecular weight of 361.51 g/mol. Its IUPAC name is 2-[3-(2-isocyanatoethylsulfanyl)-2-(2-isocyanatoethylsulfanylmethyl)propyl]sulfanylethyl cyanate.

Molecular Properties

Compound Name2-[3-(2-isocyanatoethylsulfanyl)-2-(2-isocyanatoethylsulfanylmethyl)propyl]sulfanylethyl cyanate
PubChem CID159541871
Molecular FormulaC13H19N3O3S3
Molecular Weight361.51 g/mol
Exact Mass361.06
IUPAC Name2-[3-(2-isocyanatoethylsulfanyl)-2-(2-isocyanatoethylsulfanylmethyl)propyl]sulfanylethyl cyanate
SMILESN#COCCSCC(CSCCN=C=O)CSCCN=C=O
InChIInChI=1S/C13H19N3O3S3/c14-10-19-3-6-22-9-13(7-20-4-1-15-11-17)8-21-5-2-16-12-18/h13H,1-9H2
InChIKeyZLYLUCFIFKGJRW-UHFFFAOYSA-N
XLogP1.97
TPSA91.88 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds15
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.51
LogP ≤ 51.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}

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Related Compounds

4-[2,3-Bis(4-isocyanatobutylsulfanyl)propylsulfanyl]butyl cyanate
CID 21137992
3-[2,3-Bis(3-isocyanatopropylsulfanyl)propylsulfanyl]propyl cyanate
CID 21137993
1,3-Bis(2-isocyanatoethylsulfanyl)-2-(2-isocyanatoethylsulfanylmethyl)propane
CID 88904454

Frequently Asked Questions

What is the IUPAC name of 2-[3-(2-isocyanatoethylsulfanyl)-2-(2-isocyanatoethylsulfanylmethyl)propyl]sulfanylethyl cyanate?
The IUPAC name of 2-[3-(2-isocyanatoethylsulfanyl)-2-(2-isocyanatoethylsulfanylmethyl)propyl]sulfanylethyl cyanate (CID 159541871) is 2-[3-(2-isocyanatoethylsulfanyl)-2-(2-isocyanatoethylsulfanylmethyl)propyl]sulfanylethyl cyanate.
What is the SMILES notation for 2-[3-(2-isocyanatoethylsulfanyl)-2-(2-isocyanatoethylsulfanylmethyl)propyl]sulfanylethyl cyanate?
The canonical SMILES for 2-[3-(2-isocyanatoethylsulfanyl)-2-(2-isocyanatoethylsulfanylmethyl)propyl]sulfanylethyl cyanate is N#COCCSCC(CSCCN=C=O)CSCCN=C=O.
What is the InChIKey of 2-[3-(2-isocyanatoethylsulfanyl)-2-(2-isocyanatoethylsulfanylmethyl)propyl]sulfanylethyl cyanate?
The InChIKey is ZLYLUCFIFKGJRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O3S3/c14-10-19-3-6-22-9-13(7-20-4-1-15-11-17)8-21-5-2-16-12-18/h13H,1-9H2.
What are the key properties of 2-[3-(2-isocyanatoethylsulfanyl)-2-(2-isocyanatoethylsulfanylmethyl)propyl]sulfanylethyl cyanate?
2-[3-(2-isocyanatoethylsulfanyl)-2-(2-isocyanatoethylsulfanylmethyl)propyl]sulfanylethyl cyanate has a molecular weight of 361.51 g/mol, XLogP of 1.97, 15 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(2-isocyanatoethylsulfanyl)-2-(2-isocyanatoethylsulfanylmethyl)propyl]sulfanylethyl cyanate is sourced from PubChem (CID 159541871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).