1-isocyanato-6-(isocyanatodisulfanyl)hexane

C8H12N2O2S2 — CID 18766819

IUPAC1-isocyanato-6-(isocyanatodisulfanyl)hexane
SMILESO=C=NCCCCCCSSN=C=O
InChIInChI=1S/C8H12N2O2S2/c11-7-9-5-3-1-2-4-6-13-14-10-8-12/h1-6H2
InChIKeyUXQDEYZPGQNUTJ-UHFFFAOYSA-N
MW232.33 g/mol
LogP2.51
Rot. Bonds9

About 1-isocyanato-6-(isocyanatodisulfanyl)hexane

1-isocyanato-6-(isocyanatodisulfanyl)hexane (PubChem CID 18766819) has the molecular formula C8H12N2O2S2 and a molecular weight of 232.33 g/mol. Its IUPAC name is 1-isocyanato-6-(isocyanatodisulfanyl)hexane.

Molecular Properties

Compound Name1-isocyanato-6-(isocyanatodisulfanyl)hexane
PubChem CID18766819
Molecular FormulaC8H12N2O2S2
Molecular Weight232.33 g/mol
Exact Mass232.03
IUPAC Name1-isocyanato-6-(isocyanatodisulfanyl)hexane
SMILESO=C=NCCCCCCSSN=C=O
InChIInChI=1S/C8H12N2O2S2/c11-7-9-5-3-1-2-4-6-13-14-10-8-12/h1-6H2
InChIKeyUXQDEYZPGQNUTJ-UHFFFAOYSA-N
XLogP2.51
TPSA58.86 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.33
LogP ≤ 52.51
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-6-(isocyanatodisulfanyl)hexane?
The IUPAC name of 1-isocyanato-6-(isocyanatodisulfanyl)hexane (CID 18766819) is 1-isocyanato-6-(isocyanatodisulfanyl)hexane.
What is the SMILES notation for 1-isocyanato-6-(isocyanatodisulfanyl)hexane?
The canonical SMILES for 1-isocyanato-6-(isocyanatodisulfanyl)hexane is O=C=NCCCCCCSSN=C=O.
What is the InChIKey of 1-isocyanato-6-(isocyanatodisulfanyl)hexane?
The InChIKey is UXQDEYZPGQNUTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12N2O2S2/c11-7-9-5-3-1-2-4-6-13-14-10-8-12/h1-6H2.
What are the key properties of 1-isocyanato-6-(isocyanatodisulfanyl)hexane?
1-isocyanato-6-(isocyanatodisulfanyl)hexane has a molecular weight of 232.33 g/mol, XLogP of 2.51, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-isocyanato-6-(isocyanatodisulfanyl)hexane is sourced from PubChem (CID 18766819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).