2-cyclononyl-3,4-diisocyanato-2,3-dimethylthionane

C21H34N2O2S — CID 88646139

IUPAC2-cyclononyl-3,4-diisocyanato-2,3-dimethylthionane
SMILESCC1(N=C=O)C(N=C=O)CCCCCSC1(C)C1CCCCCCCC1
InChIInChI=1S/C21H34N2O2S/c1-20(23-17-25)19(22-16-24)14-10-7-11-15-26-21(20,2)18-12-8-5-3-4-6-9-13-18/h18-19H,3-15H2,1-2H3
InChIKeyGXEDNGIMVTVRIW-UHFFFAOYSA-N
MW378.58 g/mol
LogP5.60
Rot. Bonds3

About 2-cyclononyl-3,4-diisocyanato-2,3-dimethylthionane

2-cyclononyl-3,4-diisocyanato-2,3-dimethylthionane (PubChem CID 88646139) has the molecular formula C21H34N2O2S and a molecular weight of 378.58 g/mol. Its IUPAC name is 2-cyclononyl-3,4-diisocyanato-2,3-dimethylthionane.

Molecular Properties

Compound Name2-cyclononyl-3,4-diisocyanato-2,3-dimethylthionane
PubChem CID88646139
Molecular FormulaC21H34N2O2S
Molecular Weight378.58 g/mol
Exact Mass378.23
IUPAC Name2-cyclononyl-3,4-diisocyanato-2,3-dimethylthionane
SMILESCC1(N=C=O)C(N=C=O)CCCCCSC1(C)C1CCCCCCCC1
InChIInChI=1S/C21H34N2O2S/c1-20(23-17-25)19(22-16-24)14-10-7-11-15-26-21(20,2)18-12-8-5-3-4-6-9-13-18/h18-19H,3-15H2,1-2H3
InChIKeyGXEDNGIMVTVRIW-UHFFFAOYSA-N
XLogP5.60
TPSA58.86 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500378.58
LogP ≤ 55.60
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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Frequently Asked Questions

What is the IUPAC name of 2-cyclononyl-3,4-diisocyanato-2,3-dimethylthionane?
The IUPAC name of 2-cyclononyl-3,4-diisocyanato-2,3-dimethylthionane (CID 88646139) is 2-cyclononyl-3,4-diisocyanato-2,3-dimethylthionane.
What is the SMILES notation for 2-cyclononyl-3,4-diisocyanato-2,3-dimethylthionane?
The canonical SMILES for 2-cyclononyl-3,4-diisocyanato-2,3-dimethylthionane is CC1(N=C=O)C(N=C=O)CCCCCSC1(C)C1CCCCCCCC1.
What is the InChIKey of 2-cyclononyl-3,4-diisocyanato-2,3-dimethylthionane?
The InChIKey is GXEDNGIMVTVRIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H34N2O2S/c1-20(23-17-25)19(22-16-24)14-10-7-11-15-26-21(20,2)18-12-8-5-3-4-6-9-13-18/h18-19H,3-15H2,1-2H3.
What are the key properties of 2-cyclononyl-3,4-diisocyanato-2,3-dimethylthionane?
2-cyclononyl-3,4-diisocyanato-2,3-dimethylthionane has a molecular weight of 378.58 g/mol, XLogP of 5.60, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclononyl-3,4-diisocyanato-2,3-dimethylthionane is sourced from PubChem (CID 88646139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).