1-isocyanato-6-isocyanatosulfanylhexane

C8H12N2O2S — CID 88669140

IUPAC1-isocyanato-6-isocyanatosulfanylhexane
SMILESO=C=NCCCCCCSN=C=O
InChIInChI=1S/C8H12N2O2S/c11-7-9-5-3-1-2-4-6-13-10-8-12/h1-6H2
InChIKeyVZICYRJYXFALDQ-UHFFFAOYSA-N
MW200.26 g/mol
LogP1.87
Rot. Bonds8

About 1-isocyanato-6-isocyanatosulfanylhexane

1-isocyanato-6-isocyanatosulfanylhexane (PubChem CID 88669140) has the molecular formula C8H12N2O2S and a molecular weight of 200.26 g/mol. Its IUPAC name is 1-isocyanato-6-isocyanatosulfanylhexane.

Molecular Properties

Compound Name1-isocyanato-6-isocyanatosulfanylhexane
PubChem CID88669140
Molecular FormulaC8H12N2O2S
Molecular Weight200.26 g/mol
Exact Mass200.06
IUPAC Name1-isocyanato-6-isocyanatosulfanylhexane
SMILESO=C=NCCCCCCSN=C=O
InChIInChI=1S/C8H12N2O2S/c11-7-9-5-3-1-2-4-6-13-10-8-12/h1-6H2
InChIKeyVZICYRJYXFALDQ-UHFFFAOYSA-N
XLogP1.87
TPSA58.86 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.26
LogP ≤ 51.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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-isocyanatosulfanylhexane?
The IUPAC name of 1-isocyanato-6-isocyanatosulfanylhexane (CID 88669140) is 1-isocyanato-6-isocyanatosulfanylhexane.
What is the SMILES notation for 1-isocyanato-6-isocyanatosulfanylhexane?
The canonical SMILES for 1-isocyanato-6-isocyanatosulfanylhexane is O=C=NCCCCCCSN=C=O.
What is the InChIKey of 1-isocyanato-6-isocyanatosulfanylhexane?
The InChIKey is VZICYRJYXFALDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12N2O2S/c11-7-9-5-3-1-2-4-6-13-10-8-12/h1-6H2.
What are the key properties of 1-isocyanato-6-isocyanatosulfanylhexane?
1-isocyanato-6-isocyanatosulfanylhexane has a molecular weight of 200.26 g/mol, XLogP of 1.87, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-isocyanato-6-isocyanatosulfanylhexane is sourced from PubChem (CID 88669140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).