2-isocyanato-2-(1-isocyanatocyclononyl)thionane

C19H30N2O2S — CID 88646411

IUPAC2-isocyanato-2-(1-isocyanatocyclononyl)thionane
SMILESO=C=NC1(C2(N=C=O)CCCCCCCS2)CCCCCCCC1
InChIInChI=1S/C19H30N2O2S/c22-16-20-18(12-8-4-1-2-5-9-13-18)19(21-17-23)14-10-6-3-7-11-15-24-19/h1-15H2
InChIKeyGPGZRJRIFICZBE-UHFFFAOYSA-N
MW350.53 g/mol
LogP5.31
Rot. Bonds3

About 2-isocyanato-2-(1-isocyanatocyclononyl)thionane

2-isocyanato-2-(1-isocyanatocyclononyl)thionane (PubChem CID 88646411) has the molecular formula C19H30N2O2S and a molecular weight of 350.53 g/mol. Its IUPAC name is 2-isocyanato-2-(1-isocyanatocyclononyl)thionane.

Molecular Properties

Compound Name2-isocyanato-2-(1-isocyanatocyclononyl)thionane
PubChem CID88646411
Molecular FormulaC19H30N2O2S
Molecular Weight350.53 g/mol
Exact Mass350.20
IUPAC Name2-isocyanato-2-(1-isocyanatocyclononyl)thionane
SMILESO=C=NC1(C2(N=C=O)CCCCCCCS2)CCCCCCCC1
InChIInChI=1S/C19H30N2O2S/c22-16-20-18(12-8-4-1-2-5-9-13-18)19(21-17-23)14-10-6-3-7-11-15-24-19/h1-15H2
InChIKeyGPGZRJRIFICZBE-UHFFFAOYSA-N
XLogP5.31
TPSA58.86 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500350.53
LogP ≤ 55.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-Cyclononyl-3,4-diisocyanato-2,3-dimethylthionane
CID 88646139
2-Cyclononyl-2,3-diisocyanatothionane
CID 88646147

Frequently Asked Questions

What is the IUPAC name of 2-isocyanato-2-(1-isocyanatocyclononyl)thionane?
The IUPAC name of 2-isocyanato-2-(1-isocyanatocyclononyl)thionane (CID 88646411) is 2-isocyanato-2-(1-isocyanatocyclononyl)thionane.
What is the SMILES notation for 2-isocyanato-2-(1-isocyanatocyclononyl)thionane?
The canonical SMILES for 2-isocyanato-2-(1-isocyanatocyclononyl)thionane is O=C=NC1(C2(N=C=O)CCCCCCCS2)CCCCCCCC1.
What is the InChIKey of 2-isocyanato-2-(1-isocyanatocyclononyl)thionane?
The InChIKey is GPGZRJRIFICZBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30N2O2S/c22-16-20-18(12-8-4-1-2-5-9-13-18)19(21-17-23)14-10-6-3-7-11-15-24-19/h1-15H2.
What are the key properties of 2-isocyanato-2-(1-isocyanatocyclononyl)thionane?
2-isocyanato-2-(1-isocyanatocyclononyl)thionane has a molecular weight of 350.53 g/mol, XLogP of 5.31, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-isocyanato-2-(1-isocyanatocyclononyl)thionane is sourced from PubChem (CID 88646411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).