2-[(Z)-2-isocyanatoethenyl]thiolane 1,1-dioxide

C7H9NO3S — CID 117267031

IUPAC2-[(Z)-2-isocyanatoethenyl]thiolane 1,1-dioxide
SMILESO=C=N/C=C\C1CCCS1(=O)=O
InChIInChI=1S/C7H9NO3S/c9-6-8-4-3-7-2-1-5-12(7,10)11/h3-4,7H,1-2,5H2/b4-3-
InChIKeyDYFGIIDODFEYLJ-ARJAWSKDSA-N
MW187.22 g/mol
LogP0.41
Rot. Bonds2

About 2-[(Z)-2-isocyanatoethenyl]thiolane 1,1-dioxide

2-[(Z)-2-isocyanatoethenyl]thiolane 1,1-dioxide (PubChem CID 117267031) has the molecular formula C7H9NO3S and a molecular weight of 187.22 g/mol. Its IUPAC name is 2-[(Z)-2-isocyanatoethenyl]thiolane 1,1-dioxide.

Molecular Properties

Compound Name2-[(Z)-2-isocyanatoethenyl]thiolane 1,1-dioxide
PubChem CID117267031
Molecular FormulaC7H9NO3S
Molecular Weight187.22 g/mol
Exact Mass187.03
IUPAC Name2-[(Z)-2-isocyanatoethenyl]thiolane 1,1-dioxide
SMILESO=C=N/C=C\C1CCCS1(=O)=O
InChIInChI=1S/C7H9NO3S/c9-6-8-4-3-7-2-1-5-12(7,10)11/h3-4,7H,1-2,5H2/b4-3-
InChIKeyDYFGIIDODFEYLJ-ARJAWSKDSA-N
XLogP0.41
TPSA63.57 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.22
LogP ≤ 50.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-propa-1,2-dienylthiolane 1,1-dioxide
CID 175330823
3-[(Z)-3-isocyanatoprop-2-enyl]oxane
CID 117267057
(1,1-dioxothiolan-2-yl)methanamine
CID 55289628
2λ6,8λ6-dithiabicyclo[4.2.0]octane 2,2,8,8-tetraoxide
CID 91525316
2-[2-(isocyanatomethyl)prop-2-enyl]thiane 1,1-dioxide
CID 117268646
3-isocyanatoprop-2-enenitrile
CID 71343288
(1R,6R,7R)-8,8-dimethyl-2,2-dioxo-2λ6-thiabicyclo[4.2.0]octan-7-amine
CID 125452339
2-(3-bromo-2-methylpropyl)thiolane 1,1-dioxide
CID 165442715
2-(1,1-dioxothiolan-2-yl)-2-phenylacetonitrile
CID 154095676
N-(1,1-dioxothiolan-2-yl)oxymethanamine
CID 117126714
N-[(1,1-dioxothiolan-2-yl)methyl]prop-2-en-1-amine
CID 81039342
2-amino-3-(1,1-dioxothiolan-2-yl)propanamide
CID 165485039

Frequently Asked Questions

What is the IUPAC name of 2-[(Z)-2-isocyanatoethenyl]thiolane 1,1-dioxide?
The IUPAC name of 2-[(Z)-2-isocyanatoethenyl]thiolane 1,1-dioxide (CID 117267031) is 2-[(Z)-2-isocyanatoethenyl]thiolane 1,1-dioxide.
What is the SMILES notation for 2-[(Z)-2-isocyanatoethenyl]thiolane 1,1-dioxide?
The canonical SMILES for 2-[(Z)-2-isocyanatoethenyl]thiolane 1,1-dioxide is O=C=N/C=C\C1CCCS1(=O)=O.
What is the InChIKey of 2-[(Z)-2-isocyanatoethenyl]thiolane 1,1-dioxide?
The InChIKey is DYFGIIDODFEYLJ-ARJAWSKDSA-N. The full InChI is InChI=1S/C7H9NO3S/c9-6-8-4-3-7-2-1-5-12(7,10)11/h3-4,7H,1-2,5H2/b4-3-.
What are the key properties of 2-[(Z)-2-isocyanatoethenyl]thiolane 1,1-dioxide?
2-[(Z)-2-isocyanatoethenyl]thiolane 1,1-dioxide has a molecular weight of 187.22 g/mol, XLogP of 0.41, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(Z)-2-isocyanatoethenyl]thiolane 1,1-dioxide is sourced from PubChem (CID 117267031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).