3-[4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]phenyl]-4-fluorobenzonitrile

C18H17FN2O2S — CID 125423721

IUPAC3-[4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]phenyl]-4-fluorobenzonitrile
SMILESN#Cc1ccc(F)c(-c2ccc(CN3CCS(=O)(=O)CC3)cc2)c1
InChIInChI=1S/C18H17FN2O2S/c19-18-6-3-15(12-20)11-17(18)16-4-1-14(2-5-16)13-21-7-9-24(22,23)10-8-21/h1-6,11H,7-10,13H2
InChIKeyNYAKCVZREDZBTC-UHFFFAOYSA-N
MW344.41 g/mol
LogP2.59
Rot. Bonds3

About 3-[4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]phenyl]-4-fluorobenzonitrile

3-[4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]phenyl]-4-fluorobenzonitrile (PubChem CID 125423721) has the molecular formula C18H17FN2O2S and a molecular weight of 344.41 g/mol. Its IUPAC name is 3-[4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]phenyl]-4-fluorobenzonitrile.

Molecular Properties

Compound Name3-[4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]phenyl]-4-fluorobenzonitrile
PubChem CID125423721
Molecular FormulaC18H17FN2O2S
Molecular Weight344.41 g/mol
Exact Mass344.10
IUPAC Name3-[4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]phenyl]-4-fluorobenzonitrile
SMILESN#Cc1ccc(F)c(-c2ccc(CN3CCS(=O)(=O)CC3)cc2)c1
InChIInChI=1S/C18H17FN2O2S/c19-18-6-3-15(12-20)11-17(18)16-4-1-14(2-5-16)13-21-7-9-24(22,23)10-8-21/h1-6,11H,7-10,13H2
InChIKeyNYAKCVZREDZBTC-UHFFFAOYSA-N
XLogP2.59
TPSA61.17 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.41
LogP ≤ 52.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]phenyl]-4-fluorobenzonitrile?
The IUPAC name of 3-[4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]phenyl]-4-fluorobenzonitrile (CID 125423721) is 3-[4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]phenyl]-4-fluorobenzonitrile.
What is the SMILES notation for 3-[4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]phenyl]-4-fluorobenzonitrile?
The canonical SMILES for 3-[4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]phenyl]-4-fluorobenzonitrile is N#Cc1ccc(F)c(-c2ccc(CN3CCS(=O)(=O)CC3)cc2)c1.
What is the InChIKey of 3-[4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]phenyl]-4-fluorobenzonitrile?
The InChIKey is NYAKCVZREDZBTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17FN2O2S/c19-18-6-3-15(12-20)11-17(18)16-4-1-14(2-5-16)13-21-7-9-24(22,23)10-8-21/h1-6,11H,7-10,13H2.
What are the key properties of 3-[4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]phenyl]-4-fluorobenzonitrile?
3-[4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]phenyl]-4-fluorobenzonitrile has a molecular weight of 344.41 g/mol, XLogP of 2.59, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]phenyl]-4-fluorobenzonitrile is sourced from PubChem (CID 125423721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).