3-(5-isocyanato-3-pyridinyl)thiolane 1,1-dioxide

C10H10N2O3S — CID 115042504

IUPAC3-(5-isocyanato-3-pyridinyl)thiolane 1,1-dioxide
SMILESO=C=Nc1cncc(C2CCS(=O)(=O)C2)c1
InChIInChI=1S/C10H10N2O3S/c13-7-12-10-3-9(4-11-5-10)8-1-2-16(14,15)6-8/h3-5,8H,1-2,6H2
InChIKeyFCSPMTTWSMFJQG-UHFFFAOYSA-N
MW238.27 g/mol
LogP0.95
Rot. Bonds2

About 3-(5-isocyanato-3-pyridinyl)thiolane 1,1-dioxide

3-(5-isocyanato-3-pyridinyl)thiolane 1,1-dioxide (PubChem CID 115042504) has the molecular formula C10H10N2O3S and a molecular weight of 238.27 g/mol. Its IUPAC name is 3-(5-isocyanato-3-pyridinyl)thiolane 1,1-dioxide.

Molecular Properties

Compound Name3-(5-isocyanato-3-pyridinyl)thiolane 1,1-dioxide
PubChem CID115042504
Molecular FormulaC10H10N2O3S
Molecular Weight238.27 g/mol
Exact Mass238.04
IUPAC Name3-(5-isocyanato-3-pyridinyl)thiolane 1,1-dioxide
SMILESO=C=Nc1cncc(C2CCS(=O)(=O)C2)c1
InChIInChI=1S/C10H10N2O3S/c13-7-12-10-3-9(4-11-5-10)8-1-2-16(14,15)6-8/h3-5,8H,1-2,6H2
InChIKeyFCSPMTTWSMFJQG-UHFFFAOYSA-N
XLogP0.95
TPSA76.46 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.27
LogP ≤ 50.95
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 3-(5-isocyanato-3-pyridinyl)thiolane 1,1-dioxide?
The IUPAC name of 3-(5-isocyanato-3-pyridinyl)thiolane 1,1-dioxide (CID 115042504) is 3-(5-isocyanato-3-pyridinyl)thiolane 1,1-dioxide.
What is the SMILES notation for 3-(5-isocyanato-3-pyridinyl)thiolane 1,1-dioxide?
The canonical SMILES for 3-(5-isocyanato-3-pyridinyl)thiolane 1,1-dioxide is O=C=Nc1cncc(C2CCS(=O)(=O)C2)c1.
What is the InChIKey of 3-(5-isocyanato-3-pyridinyl)thiolane 1,1-dioxide?
The InChIKey is FCSPMTTWSMFJQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10N2O3S/c13-7-12-10-3-9(4-11-5-10)8-1-2-16(14,15)6-8/h3-5,8H,1-2,6H2.
What are the key properties of 3-(5-isocyanato-3-pyridinyl)thiolane 1,1-dioxide?
3-(5-isocyanato-3-pyridinyl)thiolane 1,1-dioxide has a molecular weight of 238.27 g/mol, XLogP of 0.95, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-isocyanato-3-pyridinyl)thiolane 1,1-dioxide is sourced from PubChem (CID 115042504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).