2-[2-[(1,1-dioxothian-4-yl)methyl]-1,3-dioxolan-4-yl]acetonitrile

C11H17NO4S — CID 117168690

IUPAC2-[2-[(1,1-dioxothian-4-yl)methyl]-1,3-dioxolan-4-yl]acetonitrile
SMILESN#CCC1COC(CC2CCS(=O)(=O)CC2)O1
InChIInChI=1S/C11H17NO4S/c12-4-1-10-8-15-11(16-10)7-9-2-5-17(13,14)6-3-9/h9-11H,1-3,5-8H2
InChIKeyXONDXYGPCXUIIP-UHFFFAOYSA-N
MW259.33 g/mol
LogP0.86
Rot. Bonds3

About 2-[2-[(1,1-dioxothian-4-yl)methyl]-1,3-dioxolan-4-yl]acetonitrile

2-[2-[(1,1-dioxothian-4-yl)methyl]-1,3-dioxolan-4-yl]acetonitrile (PubChem CID 117168690) has the molecular formula C11H17NO4S and a molecular weight of 259.33 g/mol. Its IUPAC name is 2-[2-[(1,1-dioxothian-4-yl)methyl]-1,3-dioxolan-4-yl]acetonitrile.

Molecular Properties

Compound Name2-[2-[(1,1-dioxothian-4-yl)methyl]-1,3-dioxolan-4-yl]acetonitrile
PubChem CID117168690
Molecular FormulaC11H17NO4S
Molecular Weight259.33 g/mol
Exact Mass259.09
IUPAC Name2-[2-[(1,1-dioxothian-4-yl)methyl]-1,3-dioxolan-4-yl]acetonitrile
SMILESN#CCC1COC(CC2CCS(=O)(=O)CC2)O1
InChIInChI=1S/C11H17NO4S/c12-4-1-10-8-15-11(16-10)7-9-2-5-17(13,14)6-3-9/h9-11H,1-3,5-8H2
InChIKeyXONDXYGPCXUIIP-UHFFFAOYSA-N
XLogP0.86
TPSA76.39 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.33
LogP ≤ 50.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[(1,1-dioxothian-4-yl)methyl]-1,3-dioxolan-4-yl]acetonitrile?
The IUPAC name of 2-[2-[(1,1-dioxothian-4-yl)methyl]-1,3-dioxolan-4-yl]acetonitrile (CID 117168690) is 2-[2-[(1,1-dioxothian-4-yl)methyl]-1,3-dioxolan-4-yl]acetonitrile.
What is the SMILES notation for 2-[2-[(1,1-dioxothian-4-yl)methyl]-1,3-dioxolan-4-yl]acetonitrile?
The canonical SMILES for 2-[2-[(1,1-dioxothian-4-yl)methyl]-1,3-dioxolan-4-yl]acetonitrile is N#CCC1COC(CC2CCS(=O)(=O)CC2)O1.
What is the InChIKey of 2-[2-[(1,1-dioxothian-4-yl)methyl]-1,3-dioxolan-4-yl]acetonitrile?
The InChIKey is XONDXYGPCXUIIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17NO4S/c12-4-1-10-8-15-11(16-10)7-9-2-5-17(13,14)6-3-9/h9-11H,1-3,5-8H2.
What are the key properties of 2-[2-[(1,1-dioxothian-4-yl)methyl]-1,3-dioxolan-4-yl]acetonitrile?
2-[2-[(1,1-dioxothian-4-yl)methyl]-1,3-dioxolan-4-yl]acetonitrile has a molecular weight of 259.33 g/mol, XLogP of 0.86, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(1,1-dioxothian-4-yl)methyl]-1,3-dioxolan-4-yl]acetonitrile is sourced from PubChem (CID 117168690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).