3,3-dimethoxy-1-phenylsulfanylcyclobutane-1-carbonitrile

C13H15NO2S — CID 65142183

IUPAC3,3-dimethoxy-1-phenylsulfanylcyclobutane-1-carbonitrile
SMILESCOC1(OC)CC(C#N)(Sc2ccccc2)C1
InChIInChI=1S/C13H15NO2S/c1-15-13(16-2)8-12(9-13,10-14)17-11-6-4-3-5-7-11/h3-7H,8-9H2,1-2H3
InChIKeyDJQIINDMWBYOCJ-UHFFFAOYSA-N
MW249.34 g/mol
LogP2.82
Rot. Bonds4

About 3,3-dimethoxy-1-phenylsulfanylcyclobutane-1-carbonitrile

3,3-dimethoxy-1-phenylsulfanylcyclobutane-1-carbonitrile (PubChem CID 65142183) has the molecular formula C13H15NO2S and a molecular weight of 249.34 g/mol. Its IUPAC name is 3,3-dimethoxy-1-phenylsulfanylcyclobutane-1-carbonitrile.

Molecular Properties

Compound Name3,3-dimethoxy-1-phenylsulfanylcyclobutane-1-carbonitrile
PubChem CID65142183
Molecular FormulaC13H15NO2S
Molecular Weight249.34 g/mol
Exact Mass249.08
IUPAC Name3,3-dimethoxy-1-phenylsulfanylcyclobutane-1-carbonitrile
SMILESCOC1(OC)CC(C#N)(Sc2ccccc2)C1
InChIInChI=1S/C13H15NO2S/c1-15-13(16-2)8-12(9-13,10-14)17-11-6-4-3-5-7-11/h3-7H,8-9H2,1-2H3
InChIKeyDJQIINDMWBYOCJ-UHFFFAOYSA-N
XLogP2.82
TPSA42.25 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.34
LogP ≤ 52.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3,3-dimethoxy-1-phenylsulfanylcyclobutane-1-carbonitrile?
The IUPAC name of 3,3-dimethoxy-1-phenylsulfanylcyclobutane-1-carbonitrile (CID 65142183) is 3,3-dimethoxy-1-phenylsulfanylcyclobutane-1-carbonitrile.
What is the SMILES notation for 3,3-dimethoxy-1-phenylsulfanylcyclobutane-1-carbonitrile?
The canonical SMILES for 3,3-dimethoxy-1-phenylsulfanylcyclobutane-1-carbonitrile is COC1(OC)CC(C#N)(Sc2ccccc2)C1.
What is the InChIKey of 3,3-dimethoxy-1-phenylsulfanylcyclobutane-1-carbonitrile?
The InChIKey is DJQIINDMWBYOCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO2S/c1-15-13(16-2)8-12(9-13,10-14)17-11-6-4-3-5-7-11/h3-7H,8-9H2,1-2H3.
What are the key properties of 3,3-dimethoxy-1-phenylsulfanylcyclobutane-1-carbonitrile?
3,3-dimethoxy-1-phenylsulfanylcyclobutane-1-carbonitrile has a molecular weight of 249.34 g/mol, XLogP of 2.82, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethoxy-1-phenylsulfanylcyclobutane-1-carbonitrile is sourced from PubChem (CID 65142183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).