2-(1,1-dioxothiolan-2-yl)-2-phenylacetonitrile

C12H13NO2S — CID 154095676

IUPAC2-(1,1-dioxothiolan-2-yl)-2-phenylacetonitrile
SMILESN#CC(c1ccccc1)C1CCCS1(=O)=O
InChIInChI=1S/C12H13NO2S/c13-9-11(10-5-2-1-3-6-10)12-7-4-8-16(12,14)15/h1-3,5-6,11-12H,4,7-8H2
InChIKeyDONCIQGXOBVEDS-UHFFFAOYSA-N
MW235.31 g/mol
LogP1.87
Rot. Bonds2

About 2-(1,1-dioxothiolan-2-yl)-2-phenylacetonitrile

2-(1,1-dioxothiolan-2-yl)-2-phenylacetonitrile (PubChem CID 154095676) has the molecular formula C12H13NO2S and a molecular weight of 235.31 g/mol. Its IUPAC name is 2-(1,1-dioxothiolan-2-yl)-2-phenylacetonitrile.

Molecular Properties

Compound Name2-(1,1-dioxothiolan-2-yl)-2-phenylacetonitrile
PubChem CID154095676
Molecular FormulaC12H13NO2S
Molecular Weight235.31 g/mol
Exact Mass235.07
IUPAC Name2-(1,1-dioxothiolan-2-yl)-2-phenylacetonitrile
SMILESN#CC(c1ccccc1)C1CCCS1(=O)=O
InChIInChI=1S/C12H13NO2S/c13-9-11(10-5-2-1-3-6-10)12-7-4-8-16(12,14)15/h1-3,5-6,11-12H,4,7-8H2
InChIKeyDONCIQGXOBVEDS-UHFFFAOYSA-N
XLogP1.87
TPSA57.93 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.31
LogP ≤ 51.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(1,1-dioxothiolan-2-yl)-2-phenylacetonitrile?
The IUPAC name of 2-(1,1-dioxothiolan-2-yl)-2-phenylacetonitrile (CID 154095676) is 2-(1,1-dioxothiolan-2-yl)-2-phenylacetonitrile.
What is the SMILES notation for 2-(1,1-dioxothiolan-2-yl)-2-phenylacetonitrile?
The canonical SMILES for 2-(1,1-dioxothiolan-2-yl)-2-phenylacetonitrile is N#CC(c1ccccc1)C1CCCS1(=O)=O.
What is the InChIKey of 2-(1,1-dioxothiolan-2-yl)-2-phenylacetonitrile?
The InChIKey is DONCIQGXOBVEDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13NO2S/c13-9-11(10-5-2-1-3-6-10)12-7-4-8-16(12,14)15/h1-3,5-6,11-12H,4,7-8H2.
What are the key properties of 2-(1,1-dioxothiolan-2-yl)-2-phenylacetonitrile?
2-(1,1-dioxothiolan-2-yl)-2-phenylacetonitrile has a molecular weight of 235.31 g/mol, XLogP of 1.87, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,1-dioxothiolan-2-yl)-2-phenylacetonitrile is sourced from PubChem (CID 154095676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).