isocyanatoethane;2-(pyridin-2-yldisulfanyl)pyridine

C13H13N3OS2 — CID 122690557

IUPACisocyanatoethane;2-(pyridin-2-yldisulfanyl)pyridine
SMILESCCN=C=O.c1ccc(SSc2ccccn2)nc1
InChIInChI=1S/C10H8N2S2.C3H5NO/c1-3-7-11-9(5-1)13-14-10-6-2-4-8-12-10;1-2-4-3-5/h1-8H;2H2,1H3
InChIKeyFTSYSFXXJVYNMQ-UHFFFAOYSA-N
MW291.40 g/mol
LogP3.62
Rot. Bonds4

About isocyanatoethane;2-(pyridin-2-yldisulfanyl)pyridine

isocyanatoethane;2-(pyridin-2-yldisulfanyl)pyridine (PubChem CID 122690557) has the molecular formula C13H13N3OS2 and a molecular weight of 291.40 g/mol. Its IUPAC name is isocyanatoethane;2-(pyridin-2-yldisulfanyl)pyridine.

Molecular Properties

Compound Nameisocyanatoethane;2-(pyridin-2-yldisulfanyl)pyridine
PubChem CID122690557
Molecular FormulaC13H13N3OS2
Molecular Weight291.40 g/mol
Exact Mass291.05
IUPAC Nameisocyanatoethane;2-(pyridin-2-yldisulfanyl)pyridine
SMILESCCN=C=O.c1ccc(SSc2ccccn2)nc1
InChIInChI=1S/C10H8N2S2.C3H5NO/c1-3-7-11-9(5-1)13-14-10-6-2-4-8-12-10;1-2-4-3-5/h1-8H;2H2,1H3
InChIKeyFTSYSFXXJVYNMQ-UHFFFAOYSA-N
XLogP3.62
TPSA55.21 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.40
LogP ≤ 53.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-(pyridin-2-yldisulfanyl)pyridine;tin(4+);tetrachloride
CID 21452483
ethene;2-(pyridin-2-yldisulfanyl)pyridine
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2-methylpent-2-enamide;2-(pyridin-2-yldisulfanyl)pyridine
CID 174994599
fluorobenzene;isocyanatoethane
CID 174836485
2-(2-methylbutan-2-yldisulfanyl)pyridine
CID 88916521
2-(pyridin-2-ylhexasulfanyl)pyridine
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2-(methyltrisulfanyl)pyridine
CID 123388448
methyl-(pyridin-2-yldisulfanyl)-sulfanylidene-λ4-sulfane
CID 167277036
1-(pyridin-2-yldisulfanyl)propan-2-one
CID 88565959
ethane;2-isocyanatopyridine
CID 91297409
N-ethyl-N-[(pyridin-2-yldisulfanyl)methyl]formamide
CID 20679404
ethane;2-(3,5,5-trimethylheptan-3-yldisulfanyl)pyridine
CID 170620086

Frequently Asked Questions

What is the IUPAC name of isocyanatoethane;2-(pyridin-2-yldisulfanyl)pyridine?
The IUPAC name of isocyanatoethane;2-(pyridin-2-yldisulfanyl)pyridine (CID 122690557) is isocyanatoethane;2-(pyridin-2-yldisulfanyl)pyridine.
What is the SMILES notation for isocyanatoethane;2-(pyridin-2-yldisulfanyl)pyridine?
The canonical SMILES for isocyanatoethane;2-(pyridin-2-yldisulfanyl)pyridine is CCN=C=O.c1ccc(SSc2ccccn2)nc1.
What is the InChIKey of isocyanatoethane;2-(pyridin-2-yldisulfanyl)pyridine?
The InChIKey is FTSYSFXXJVYNMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8N2S2.C3H5NO/c1-3-7-11-9(5-1)13-14-10-6-2-4-8-12-10;1-2-4-3-5/h1-8H;2H2,1H3.
What are the key properties of isocyanatoethane;2-(pyridin-2-yldisulfanyl)pyridine?
isocyanatoethane;2-(pyridin-2-yldisulfanyl)pyridine has a molecular weight of 291.40 g/mol, XLogP of 3.62, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for isocyanatoethane;2-(pyridin-2-yldisulfanyl)pyridine is sourced from PubChem (CID 122690557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).