S-prop-2-enyl (1R,5S)-1-cyano-2,4-dioxo-3-azaspiro[5.5]undecane-5-carbothioate

C15H18N2O3S — CID 7304282

IUPACS-prop-2-enyl (1R,5S)-1-cyano-2,4-dioxo-3-azaspiro[5.5]undecane-5-carbothioate
SMILESC=CCSC(=O)[C@@H]1C(=O)NC(=O)[C@@H](C#N)C12CCCCC2
InChIInChI=1S/C15H18N2O3S/c1-2-8-21-14(20)11-13(19)17-12(18)10(9-16)15(11)6-4-3-5-7-15/h2,10-11H,1,3-8H2,(H,17,18,19)/t10-,11+/m1/s1
InChIKeySEJGOFFHGXWZTN-MNOVXSKESA-N
MW306.39 g/mol
LogP1.80
Rot. Bonds3

About S-prop-2-enyl (1R,5S)-1-cyano-2,4-dioxo-3-azaspiro[5.5]undecane-5-carbothioate

S-prop-2-enyl (1R,5S)-1-cyano-2,4-dioxo-3-azaspiro[5.5]undecane-5-carbothioate (PubChem CID 7304282) has the molecular formula C15H18N2O3S and a molecular weight of 306.39 g/mol. Its IUPAC name is S-prop-2-enyl (1R,5S)-1-cyano-2,4-dioxo-3-azaspiro[5.5]undecane-5-carbothioate.

Molecular Properties

Compound NameS-prop-2-enyl (1R,5S)-1-cyano-2,4-dioxo-3-azaspiro[5.5]undecane-5-carbothioate
PubChem CID7304282
Molecular FormulaC15H18N2O3S
Molecular Weight306.39 g/mol
Exact Mass306.10
IUPAC NameS-prop-2-enyl (1R,5S)-1-cyano-2,4-dioxo-3-azaspiro[5.5]undecane-5-carbothioate
SMILESC=CCSC(=O)[C@@H]1C(=O)NC(=O)[C@@H](C#N)C12CCCCC2
InChIInChI=1S/C15H18N2O3S/c1-2-8-21-14(20)11-13(19)17-12(18)10(9-16)15(11)6-4-3-5-7-15/h2,10-11H,1,3-8H2,(H,17,18,19)/t10-,11+/m1/s1
InChIKeySEJGOFFHGXWZTN-MNOVXSKESA-N
XLogP1.80
TPSA87.03 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.39
LogP ≤ 51.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of S-prop-2-enyl (1R,5S)-1-cyano-2,4-dioxo-3-azaspiro[5.5]undecane-5-carbothioate?
The IUPAC name of S-prop-2-enyl (1R,5S)-1-cyano-2,4-dioxo-3-azaspiro[5.5]undecane-5-carbothioate (CID 7304282) is S-prop-2-enyl (1R,5S)-1-cyano-2,4-dioxo-3-azaspiro[5.5]undecane-5-carbothioate.
What is the SMILES notation for S-prop-2-enyl (1R,5S)-1-cyano-2,4-dioxo-3-azaspiro[5.5]undecane-5-carbothioate?
The canonical SMILES for S-prop-2-enyl (1R,5S)-1-cyano-2,4-dioxo-3-azaspiro[5.5]undecane-5-carbothioate is C=CCSC(=O)[C@@H]1C(=O)NC(=O)[C@@H](C#N)C12CCCCC2.
What is the InChIKey of S-prop-2-enyl (1R,5S)-1-cyano-2,4-dioxo-3-azaspiro[5.5]undecane-5-carbothioate?
The InChIKey is SEJGOFFHGXWZTN-MNOVXSKESA-N. The full InChI is InChI=1S/C15H18N2O3S/c1-2-8-21-14(20)11-13(19)17-12(18)10(9-16)15(11)6-4-3-5-7-15/h2,10-11H,1,3-8H2,(H,17,18,19)/t10-,11+/m1/s1.
What are the key properties of S-prop-2-enyl (1R,5S)-1-cyano-2,4-dioxo-3-azaspiro[5.5]undecane-5-carbothioate?
S-prop-2-enyl (1R,5S)-1-cyano-2,4-dioxo-3-azaspiro[5.5]undecane-5-carbothioate has a molecular weight of 306.39 g/mol, XLogP of 1.80, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for S-prop-2-enyl (1R,5S)-1-cyano-2,4-dioxo-3-azaspiro[5.5]undecane-5-carbothioate is sourced from PubChem (CID 7304282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).