3-(furan-2-ylmethyl)-1,1-dioxothiolane-3-carbonitrile

C10H11NO3S — CID 115337707

IUPAC3-(furan-2-ylmethyl)-1,1-dioxothiolane-3-carbonitrile
SMILESN#CC1(Cc2ccco2)CCS(=O)(=O)C1
InChIInChI=1S/C10H11NO3S/c11-7-10(3-5-15(12,13)8-10)6-9-2-1-4-14-9/h1-2,4H,3,5-6,8H2
InChIKeyZTZGKANXZTULLH-UHFFFAOYSA-N
MW225.27 g/mol
LogP1.15
Rot. Bonds2

About 3-(furan-2-ylmethyl)-1,1-dioxothiolane-3-carbonitrile

3-(furan-2-ylmethyl)-1,1-dioxothiolane-3-carbonitrile (PubChem CID 115337707) has the molecular formula C10H11NO3S and a molecular weight of 225.27 g/mol. Its IUPAC name is 3-(furan-2-ylmethyl)-1,1-dioxothiolane-3-carbonitrile.

Molecular Properties

Compound Name3-(furan-2-ylmethyl)-1,1-dioxothiolane-3-carbonitrile
PubChem CID115337707
Molecular FormulaC10H11NO3S
Molecular Weight225.27 g/mol
Exact Mass225.05
IUPAC Name3-(furan-2-ylmethyl)-1,1-dioxothiolane-3-carbonitrile
SMILESN#CC1(Cc2ccco2)CCS(=O)(=O)C1
InChIInChI=1S/C10H11NO3S/c11-7-10(3-5-15(12,13)8-10)6-9-2-1-4-14-9/h1-2,4H,3,5-6,8H2
InChIKeyZTZGKANXZTULLH-UHFFFAOYSA-N
XLogP1.15
TPSA71.07 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.27
LogP ≤ 51.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(furan-2-ylmethyl)-1,1-dioxothiolane-3-carbonitrile?
The IUPAC name of 3-(furan-2-ylmethyl)-1,1-dioxothiolane-3-carbonitrile (CID 115337707) is 3-(furan-2-ylmethyl)-1,1-dioxothiolane-3-carbonitrile.
What is the SMILES notation for 3-(furan-2-ylmethyl)-1,1-dioxothiolane-3-carbonitrile?
The canonical SMILES for 3-(furan-2-ylmethyl)-1,1-dioxothiolane-3-carbonitrile is N#CC1(Cc2ccco2)CCS(=O)(=O)C1.
What is the InChIKey of 3-(furan-2-ylmethyl)-1,1-dioxothiolane-3-carbonitrile?
The InChIKey is ZTZGKANXZTULLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11NO3S/c11-7-10(3-5-15(12,13)8-10)6-9-2-1-4-14-9/h1-2,4H,3,5-6,8H2.
What are the key properties of 3-(furan-2-ylmethyl)-1,1-dioxothiolane-3-carbonitrile?
3-(furan-2-ylmethyl)-1,1-dioxothiolane-3-carbonitrile has a molecular weight of 225.27 g/mol, XLogP of 1.15, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(furan-2-ylmethyl)-1,1-dioxothiolane-3-carbonitrile is sourced from PubChem (CID 115337707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).