4-[[2-tert-butyl-4-[(4-fluorophenyl)sulfanylmethyl]-5-oxo-1,3-dioxolan-4-yl]methyl]benzonitrile

C22H22FNO3S — CID 77389753

IUPAC4-[[2-tert-butyl-4-[(4-fluorophenyl)sulfanylmethyl]-5-oxo-1,3-dioxolan-4-yl]methyl]benzonitrile
SMILESCC(C)(C)C1OC(=O)C(CSc2ccc(F)cc2)(Cc2ccc(C#N)cc2)O1
InChIInChI=1S/C22H22FNO3S/c1-21(2,3)20-26-19(25)22(27-20,12-15-4-6-16(13-24)7-5-15)14-28-18-10-8-17(23)9-11-18/h4-11,20H,12,14H2,1-3H3
InChIKeyMVOXGJPILZYYGL-UHFFFAOYSA-N
MW399.49 g/mol
LogP4.72
Rot. Bonds5

About 4-[[2-tert-butyl-4-[(4-fluorophenyl)sulfanylmethyl]-5-oxo-1,3-dioxolan-4-yl]methyl]benzonitrile

4-[[2-tert-butyl-4-[(4-fluorophenyl)sulfanylmethyl]-5-oxo-1,3-dioxolan-4-yl]methyl]benzonitrile (PubChem CID 77389753) has the molecular formula C22H22FNO3S and a molecular weight of 399.49 g/mol. Its IUPAC name is 4-[[2-tert-butyl-4-[(4-fluorophenyl)sulfanylmethyl]-5-oxo-1,3-dioxolan-4-yl]methyl]benzonitrile.

Molecular Properties

Compound Name4-[[2-tert-butyl-4-[(4-fluorophenyl)sulfanylmethyl]-5-oxo-1,3-dioxolan-4-yl]methyl]benzonitrile
PubChem CID77389753
Molecular FormulaC22H22FNO3S
Molecular Weight399.49 g/mol
Exact Mass399.13
IUPAC Name4-[[2-tert-butyl-4-[(4-fluorophenyl)sulfanylmethyl]-5-oxo-1,3-dioxolan-4-yl]methyl]benzonitrile
SMILESCC(C)(C)C1OC(=O)C(CSc2ccc(F)cc2)(Cc2ccc(C#N)cc2)O1
InChIInChI=1S/C22H22FNO3S/c1-21(2,3)20-26-19(25)22(27-20,12-15-4-6-16(13-24)7-5-15)14-28-18-10-8-17(23)9-11-18/h4-11,20H,12,14H2,1-3H3
InChIKeyMVOXGJPILZYYGL-UHFFFAOYSA-N
XLogP4.72
TPSA59.32 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.49
LogP ≤ 54.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[[2-tert-butyl-4-[(4-fluorophenyl)sulfanylmethyl]-5-oxo-1,3-dioxolan-4-yl]methyl]benzonitrile?
The IUPAC name of 4-[[2-tert-butyl-4-[(4-fluorophenyl)sulfanylmethyl]-5-oxo-1,3-dioxolan-4-yl]methyl]benzonitrile (CID 77389753) is 4-[[2-tert-butyl-4-[(4-fluorophenyl)sulfanylmethyl]-5-oxo-1,3-dioxolan-4-yl]methyl]benzonitrile.
What is the SMILES notation for 4-[[2-tert-butyl-4-[(4-fluorophenyl)sulfanylmethyl]-5-oxo-1,3-dioxolan-4-yl]methyl]benzonitrile?
The canonical SMILES for 4-[[2-tert-butyl-4-[(4-fluorophenyl)sulfanylmethyl]-5-oxo-1,3-dioxolan-4-yl]methyl]benzonitrile is CC(C)(C)C1OC(=O)C(CSc2ccc(F)cc2)(Cc2ccc(C#N)cc2)O1.
What is the InChIKey of 4-[[2-tert-butyl-4-[(4-fluorophenyl)sulfanylmethyl]-5-oxo-1,3-dioxolan-4-yl]methyl]benzonitrile?
The InChIKey is MVOXGJPILZYYGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22FNO3S/c1-21(2,3)20-26-19(25)22(27-20,12-15-4-6-16(13-24)7-5-15)14-28-18-10-8-17(23)9-11-18/h4-11,20H,12,14H2,1-3H3.
What are the key properties of 4-[[2-tert-butyl-4-[(4-fluorophenyl)sulfanylmethyl]-5-oxo-1,3-dioxolan-4-yl]methyl]benzonitrile?
4-[[2-tert-butyl-4-[(4-fluorophenyl)sulfanylmethyl]-5-oxo-1,3-dioxolan-4-yl]methyl]benzonitrile has a molecular weight of 399.49 g/mol, XLogP of 4.72, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-tert-butyl-4-[(4-fluorophenyl)sulfanylmethyl]-5-oxo-1,3-dioxolan-4-yl]methyl]benzonitrile is sourced from PubChem (CID 77389753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).