2-(1,1-dioxothian-4-yl)-2-fluoroacetonitrile

C7H10FNO2S — CID 115018499

IUPAC2-(1,1-dioxothian-4-yl)-2-fluoroacetonitrile
SMILESN#CC(F)C1CCS(=O)(=O)CC1
InChIInChI=1S/C7H10FNO2S/c8-7(5-9)6-1-3-12(10,11)4-2-6/h6-7H,1-4H2
InChIKeyGLJKGHMJJUOGOW-UHFFFAOYSA-N
MW191.23 g/mol
LogP0.67
Rot. Bonds1

About 2-(1,1-dioxothian-4-yl)-2-fluoroacetonitrile

2-(1,1-dioxothian-4-yl)-2-fluoroacetonitrile (PubChem CID 115018499) has the molecular formula C7H10FNO2S and a molecular weight of 191.23 g/mol. Its IUPAC name is 2-(1,1-dioxothian-4-yl)-2-fluoroacetonitrile.

Molecular Properties

Compound Name2-(1,1-dioxothian-4-yl)-2-fluoroacetonitrile
PubChem CID115018499
Molecular FormulaC7H10FNO2S
Molecular Weight191.23 g/mol
Exact Mass191.04
IUPAC Name2-(1,1-dioxothian-4-yl)-2-fluoroacetonitrile
SMILESN#CC(F)C1CCS(=O)(=O)CC1
InChIInChI=1S/C7H10FNO2S/c8-7(5-9)6-1-3-12(10,11)4-2-6/h6-7H,1-4H2
InChIKeyGLJKGHMJJUOGOW-UHFFFAOYSA-N
XLogP0.67
TPSA57.93 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.23
LogP ≤ 50.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(1,1-dioxothian-4-yl)-2-fluoroacetonitrile?
The IUPAC name of 2-(1,1-dioxothian-4-yl)-2-fluoroacetonitrile (CID 115018499) is 2-(1,1-dioxothian-4-yl)-2-fluoroacetonitrile.
What is the SMILES notation for 2-(1,1-dioxothian-4-yl)-2-fluoroacetonitrile?
The canonical SMILES for 2-(1,1-dioxothian-4-yl)-2-fluoroacetonitrile is N#CC(F)C1CCS(=O)(=O)CC1.
What is the InChIKey of 2-(1,1-dioxothian-4-yl)-2-fluoroacetonitrile?
The InChIKey is GLJKGHMJJUOGOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10FNO2S/c8-7(5-9)6-1-3-12(10,11)4-2-6/h6-7H,1-4H2.
What are the key properties of 2-(1,1-dioxothian-4-yl)-2-fluoroacetonitrile?
2-(1,1-dioxothian-4-yl)-2-fluoroacetonitrile has a molecular weight of 191.23 g/mol, XLogP of 0.67, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,1-dioxothian-4-yl)-2-fluoroacetonitrile is sourced from PubChem (CID 115018499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).