2-cyclononyl-2,3-diisocyanatothionane

C19H30N2O2S — CID 88646147

IUPAC2-cyclononyl-2,3-diisocyanatothionane
SMILESO=C=NC1CCCCCCSC1(N=C=O)C1CCCCCCCC1
InChIInChI=1S/C19H30N2O2S/c22-15-20-18-13-9-5-6-10-14-24-19(18,21-16-23)17-11-7-3-1-2-4-8-12-17/h17-18H,1-14H2
InChIKeyBGPDAEZSCFYFSB-UHFFFAOYSA-N
MW350.53 g/mol
LogP5.17
Rot. Bonds3

About 2-cyclononyl-2,3-diisocyanatothionane

2-cyclononyl-2,3-diisocyanatothionane (PubChem CID 88646147) has the molecular formula C19H30N2O2S and a molecular weight of 350.53 g/mol. Its IUPAC name is 2-cyclononyl-2,3-diisocyanatothionane.

Molecular Properties

Compound Name2-cyclononyl-2,3-diisocyanatothionane
PubChem CID88646147
Molecular FormulaC19H30N2O2S
Molecular Weight350.53 g/mol
Exact Mass350.20
IUPAC Name2-cyclononyl-2,3-diisocyanatothionane
SMILESO=C=NC1CCCCCCSC1(N=C=O)C1CCCCCCCC1
InChIInChI=1S/C19H30N2O2S/c22-15-20-18-13-9-5-6-10-14-24-19(18,21-16-23)17-11-7-3-1-2-4-8-12-17/h17-18H,1-14H2
InChIKeyBGPDAEZSCFYFSB-UHFFFAOYSA-N
XLogP5.17
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 ≤ 55.17
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-2,3-diisocyanatothionane?
The IUPAC name of 2-cyclononyl-2,3-diisocyanatothionane (CID 88646147) is 2-cyclononyl-2,3-diisocyanatothionane.
What is the SMILES notation for 2-cyclononyl-2,3-diisocyanatothionane?
The canonical SMILES for 2-cyclononyl-2,3-diisocyanatothionane is O=C=NC1CCCCCCSC1(N=C=O)C1CCCCCCCC1.
What is the InChIKey of 2-cyclononyl-2,3-diisocyanatothionane?
The InChIKey is BGPDAEZSCFYFSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30N2O2S/c22-15-20-18-13-9-5-6-10-14-24-19(18,21-16-23)17-11-7-3-1-2-4-8-12-17/h17-18H,1-14H2.
What are the key properties of 2-cyclononyl-2,3-diisocyanatothionane?
2-cyclononyl-2,3-diisocyanatothionane has a molecular weight of 350.53 g/mol, XLogP of 5.17, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclononyl-2,3-diisocyanatothionane is sourced from PubChem (CID 88646147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).