1-isocyanato-3-(2-isocyanatoethyldisulfanyl)propane

C7H10N2O2S2 — CID 20656092

IUPAC1-isocyanato-3-(2-isocyanatoethyldisulfanyl)propane
SMILESO=C=NCCCSSCCN=C=O
InChIInChI=1S/C7H10N2O2S2/c10-6-8-2-1-4-12-13-5-3-9-7-11/h1-5H2
InChIKeyHCDNTVHAHDOLEV-UHFFFAOYSA-N
MW218.30 g/mol
LogP1.43
Rot. Bonds8

About 1-isocyanato-3-(2-isocyanatoethyldisulfanyl)propane

1-isocyanato-3-(2-isocyanatoethyldisulfanyl)propane (PubChem CID 20656092) has the molecular formula C7H10N2O2S2 and a molecular weight of 218.30 g/mol. Its IUPAC name is 1-isocyanato-3-(2-isocyanatoethyldisulfanyl)propane.

Molecular Properties

Compound Name1-isocyanato-3-(2-isocyanatoethyldisulfanyl)propane
PubChem CID20656092
Molecular FormulaC7H10N2O2S2
Molecular Weight218.30 g/mol
Exact Mass218.02
IUPAC Name1-isocyanato-3-(2-isocyanatoethyldisulfanyl)propane
SMILESO=C=NCCCSSCCN=C=O
InChIInChI=1S/C7H10N2O2S2/c10-6-8-2-1-4-12-13-5-3-9-7-11/h1-5H2
InChIKeyHCDNTVHAHDOLEV-UHFFFAOYSA-N
XLogP1.43
TPSA58.86 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.30
LogP ≤ 51.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-isocyanato-3-(2-isocyanatoethyldisulfanyl)propane?
The IUPAC name of 1-isocyanato-3-(2-isocyanatoethyldisulfanyl)propane (CID 20656092) is 1-isocyanato-3-(2-isocyanatoethyldisulfanyl)propane.
What is the SMILES notation for 1-isocyanato-3-(2-isocyanatoethyldisulfanyl)propane?
The canonical SMILES for 1-isocyanato-3-(2-isocyanatoethyldisulfanyl)propane is O=C=NCCCSSCCN=C=O.
What is the InChIKey of 1-isocyanato-3-(2-isocyanatoethyldisulfanyl)propane?
The InChIKey is HCDNTVHAHDOLEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10N2O2S2/c10-6-8-2-1-4-12-13-5-3-9-7-11/h1-5H2.
What are the key properties of 1-isocyanato-3-(2-isocyanatoethyldisulfanyl)propane?
1-isocyanato-3-(2-isocyanatoethyldisulfanyl)propane has a molecular weight of 218.30 g/mol, XLogP of 1.43, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-isocyanato-3-(2-isocyanatoethyldisulfanyl)propane is sourced from PubChem (CID 20656092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).