sulfane isocyanate

CH2NOS- — CID 23503952

IUPACsulfane isocyanate
SMILESS.[N-]=C=O
InChIInChI=1S/CNO.H2S/c2-1-3;/h;1H2/q-1;
InChIKeyBDPVUIMIBPEPRP-UHFFFAOYSA-N
MW76.10 g/mol
LogP0.00
Rot. Bonds

About sulfane isocyanate

sulfane isocyanate (PubChem CID 23503952) has the molecular formula CH2NOS- and a molecular weight of 76.10 g/mol. Its IUPAC name is sulfane isocyanate.

Molecular Properties

Compound Namesulfane isocyanate
PubChem CID23503952
Molecular FormulaCH2NOS-
Molecular Weight76.10 g/mol
Exact Mass75.99
IUPAC Namesulfane isocyanate
SMILESS.[N-]=C=O
InChIInChI=1S/CNO.H2S/c2-1-3;/h;1H2/q-1;
InChIKeyBDPVUIMIBPEPRP-UHFFFAOYSA-N
XLogP0.00
TPSA39.37 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms4
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 50076.10
LogP ≤ 50.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

CID 18764448
CID 18764448
CID 159379523
CID 159379523
dicesium diisocyanate
CID 158783329
zirconium(4+) tetraisocyanate
CID 161118534
ruthenium(1+) isocyanate
CID 150299846
azane isocyanate
CID 22114493
cerium(3+) triisocyanate
CID 141389401
sodium;dichloride;isocyanate
CID 18324615
iron(2+);nickel(2+);tetraisocyanate
CID 175341368
methane;phosphane;diisocyanate
CID 21425418
chromium(3+);iron(2+);pentaisocyanate
CID 175385630
hydrazine diisocyanate
CID 21493304

Frequently Asked Questions

What is the IUPAC name of sulfane isocyanate?
The IUPAC name of sulfane isocyanate (CID 23503952) is sulfane isocyanate.
What is the SMILES notation for sulfane isocyanate?
The canonical SMILES for sulfane isocyanate is S.[N-]=C=O.
What is the InChIKey of sulfane isocyanate?
The InChIKey is BDPVUIMIBPEPRP-UHFFFAOYSA-N. The full InChI is InChI=1S/CNO.H2S/c2-1-3;/h;1H2/q-1;.
What are the key properties of sulfane isocyanate?
sulfane isocyanate has a molecular weight of 76.10 g/mol, XLogP of 0.00, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for sulfane isocyanate is sourced from PubChem (CID 23503952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).