(4-ethenyl-1,1-dioxothiolan-3-ylidene)methyl thiocyanate

C8H9NO2S2 — CID 138982424

IUPAC(4-ethenyl-1,1-dioxothiolan-3-ylidene)methyl thiocyanate
SMILESC=CC1CS(=O)(=O)CC1=CSC#N
InChIInChI=1S/C8H9NO2S2/c1-2-7-4-13(10,11)5-8(7)3-12-6-9/h2-3,7H,1,4-5H2
InChIKeyAPCYVFNICLJCCV-UHFFFAOYSA-N
MW215.30 g/mol
LogP1.32
Rot. Bonds2

About (4-ethenyl-1,1-dioxothiolan-3-ylidene)methyl thiocyanate

(4-ethenyl-1,1-dioxothiolan-3-ylidene)methyl thiocyanate (PubChem CID 138982424) has the molecular formula C8H9NO2S2 and a molecular weight of 215.30 g/mol. Its IUPAC name is (4-ethenyl-1,1-dioxothiolan-3-ylidene)methyl thiocyanate.

Molecular Properties

Compound Name(4-ethenyl-1,1-dioxothiolan-3-ylidene)methyl thiocyanate
PubChem CID138982424
Molecular FormulaC8H9NO2S2
Molecular Weight215.30 g/mol
Exact Mass215.01
IUPAC Name(4-ethenyl-1,1-dioxothiolan-3-ylidene)methyl thiocyanate
SMILESC=CC1CS(=O)(=O)CC1=CSC#N
InChIInChI=1S/C8H9NO2S2/c1-2-7-4-13(10,11)5-8(7)3-12-6-9/h2-3,7H,1,4-5H2
InChIKeyAPCYVFNICLJCCV-UHFFFAOYSA-N
XLogP1.32
TPSA57.93 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.30
LogP ≤ 51.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4-ethenyl-1,1-dioxothiolan-3-ylidene)methyl thiocyanate?
The IUPAC name of (4-ethenyl-1,1-dioxothiolan-3-ylidene)methyl thiocyanate (CID 138982424) is (4-ethenyl-1,1-dioxothiolan-3-ylidene)methyl thiocyanate.
What is the SMILES notation for (4-ethenyl-1,1-dioxothiolan-3-ylidene)methyl thiocyanate?
The canonical SMILES for (4-ethenyl-1,1-dioxothiolan-3-ylidene)methyl thiocyanate is C=CC1CS(=O)(=O)CC1=CSC#N.
What is the InChIKey of (4-ethenyl-1,1-dioxothiolan-3-ylidene)methyl thiocyanate?
The InChIKey is APCYVFNICLJCCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9NO2S2/c1-2-7-4-13(10,11)5-8(7)3-12-6-9/h2-3,7H,1,4-5H2.
What are the key properties of (4-ethenyl-1,1-dioxothiolan-3-ylidene)methyl thiocyanate?
(4-ethenyl-1,1-dioxothiolan-3-ylidene)methyl thiocyanate has a molecular weight of 215.30 g/mol, XLogP of 1.32, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-ethenyl-1,1-dioxothiolan-3-ylidene)methyl thiocyanate is sourced from PubChem (CID 138982424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).