1-isocyanato-2-(isocyanatodisulfanyl)ethane

C4H4N2O2S2 — CID 20533689

IUPAC1-isocyanato-2-(isocyanatodisulfanyl)ethane
SMILESO=C=NCCSSN=C=O
InChIInChI=1S/C4H4N2O2S2/c7-3-5-1-2-9-10-6-4-8/h1-2H2
InChIKeyWMCQYNVBYFSOAP-UHFFFAOYSA-N
MW176.22 g/mol
LogP0.95
Rot. Bonds5

About 1-isocyanato-2-(isocyanatodisulfanyl)ethane

1-isocyanato-2-(isocyanatodisulfanyl)ethane (PubChem CID 20533689) has the molecular formula C4H4N2O2S2 and a molecular weight of 176.22 g/mol. Its IUPAC name is 1-isocyanato-2-(isocyanatodisulfanyl)ethane.

Molecular Properties

Compound Name1-isocyanato-2-(isocyanatodisulfanyl)ethane
PubChem CID20533689
Molecular FormulaC4H4N2O2S2
Molecular Weight176.22 g/mol
Exact Mass175.97
IUPAC Name1-isocyanato-2-(isocyanatodisulfanyl)ethane
SMILESO=C=NCCSSN=C=O
InChIInChI=1S/C4H4N2O2S2/c7-3-5-1-2-9-10-6-4-8/h1-2H2
InChIKeyWMCQYNVBYFSOAP-UHFFFAOYSA-N
XLogP0.95
TPSA58.86 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.22
LogP ≤ 50.95
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'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-isocyanato-2-(isocyanatodisulfanyl)ethane?
The IUPAC name of 1-isocyanato-2-(isocyanatodisulfanyl)ethane (CID 20533689) is 1-isocyanato-2-(isocyanatodisulfanyl)ethane.
What is the SMILES notation for 1-isocyanato-2-(isocyanatodisulfanyl)ethane?
The canonical SMILES for 1-isocyanato-2-(isocyanatodisulfanyl)ethane is O=C=NCCSSN=C=O.
What is the InChIKey of 1-isocyanato-2-(isocyanatodisulfanyl)ethane?
The InChIKey is WMCQYNVBYFSOAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H4N2O2S2/c7-3-5-1-2-9-10-6-4-8/h1-2H2.
What are the key properties of 1-isocyanato-2-(isocyanatodisulfanyl)ethane?
1-isocyanato-2-(isocyanatodisulfanyl)ethane has a molecular weight of 176.22 g/mol, XLogP of 0.95, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-isocyanato-2-(isocyanatodisulfanyl)ethane is sourced from PubChem (CID 20533689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).