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

C18H17FN2O2S — CID 95630627

IUPAC4-[[(3S)-1,1-dioxo-3-phenyl-1,4-thiazinan-4-yl]methyl]-3-fluorobenzonitrile
SMILESN#Cc1ccc(CN2CCS(=O)(=O)C[C@@H]2c2ccccc2)c(F)c1
InChIInChI=1S/C18H17FN2O2S/c19-17-10-14(11-20)6-7-16(17)12-21-8-9-24(22,23)13-18(21)15-4-2-1-3-5-15/h1-7,10,18H,8-9,12-13H2/t18-/m1/s1
InChIKeyYNUNJVLFBXKDMB-GOSISDBHSA-N
MW344.41 g/mol
LogP2.67
Rot. Bonds3

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

4-[[(3S)-1,1-dioxo-3-phenyl-1,4-thiazinan-4-yl]methyl]-3-fluorobenzonitrile (PubChem CID 95630627) has the molecular formula C18H17FN2O2S and a molecular weight of 344.41 g/mol. Its IUPAC name is 4-[[(3S)-1,1-dioxo-3-phenyl-1,4-thiazinan-4-yl]methyl]-3-fluorobenzonitrile.

Molecular Properties

Compound Name4-[[(3S)-1,1-dioxo-3-phenyl-1,4-thiazinan-4-yl]methyl]-3-fluorobenzonitrile
PubChem CID95630627
Molecular FormulaC18H17FN2O2S
Molecular Weight344.41 g/mol
Exact Mass344.10
IUPAC Name4-[[(3S)-1,1-dioxo-3-phenyl-1,4-thiazinan-4-yl]methyl]-3-fluorobenzonitrile
SMILESN#Cc1ccc(CN2CCS(=O)(=O)C[C@@H]2c2ccccc2)c(F)c1
InChIInChI=1S/C18H17FN2O2S/c19-17-10-14(11-20)6-7-16(17)12-21-8-9-24(22,23)13-18(21)15-4-2-1-3-5-15/h1-7,10,18H,8-9,12-13H2/t18-/m1/s1
InChIKeyYNUNJVLFBXKDMB-GOSISDBHSA-N
XLogP2.67
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 ≤ 52.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4-[[(1,1-dioxothiolan-3-yl)amino]methyl]-3-fluorobenzonitrile
CID 43179437
3-fluoro-4-[(2-methylazetidin-1-yl)methyl]benzonitrile
CID 79687406
3-fluoro-4-[(2-methyl-3-oxopiperazin-1-yl)methyl]benzonitrile
CID 63373269
2-[4-[(2,4-difluorophenyl)methyl]-1,1-dioxo-1,4-thiazinan-3-yl]acetic acid
CID 80516293
3-fluoro-4-[[(2R)-2-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]methyl]benzonitrile
CID 95327863
2-[1-[(4-cyano-2-fluorophenyl)methyl]piperidin-2-yl]acetic acid
CID 61009992
4-(azepan-1-ylmethyl)-3-fluorobenzonitrile
CID 24711476
2-[4-[(4-cyano-2-fluorophenyl)methyl]-1,4-diazepan-1-yl]acetic acid
CID 62823448
1-[(4-bromo-2-fluorophenyl)methyl]-2-phenylpiperazine
CID 64834543
4-[(2-acetylpiperidin-1-yl)methyl]-3-fluorobenzonitrile
CID 55259106
3-fluoro-4-(2-phenylpyrrolidin-1-yl)benzonitrile
CID 133333698
4-[[4-(cyanomethyl)piperazin-1-yl]methyl]-3-fluorobenzonitrile
CID 63336896

Frequently Asked Questions

What is the IUPAC name of 4-[[(3S)-1,1-dioxo-3-phenyl-1,4-thiazinan-4-yl]methyl]-3-fluorobenzonitrile?
The IUPAC name of 4-[[(3S)-1,1-dioxo-3-phenyl-1,4-thiazinan-4-yl]methyl]-3-fluorobenzonitrile (CID 95630627) is 4-[[(3S)-1,1-dioxo-3-phenyl-1,4-thiazinan-4-yl]methyl]-3-fluorobenzonitrile.
What is the SMILES notation for 4-[[(3S)-1,1-dioxo-3-phenyl-1,4-thiazinan-4-yl]methyl]-3-fluorobenzonitrile?
The canonical SMILES for 4-[[(3S)-1,1-dioxo-3-phenyl-1,4-thiazinan-4-yl]methyl]-3-fluorobenzonitrile is N#Cc1ccc(CN2CCS(=O)(=O)C[C@@H]2c2ccccc2)c(F)c1.
What is the InChIKey of 4-[[(3S)-1,1-dioxo-3-phenyl-1,4-thiazinan-4-yl]methyl]-3-fluorobenzonitrile?
The InChIKey is YNUNJVLFBXKDMB-GOSISDBHSA-N. The full InChI is InChI=1S/C18H17FN2O2S/c19-17-10-14(11-20)6-7-16(17)12-21-8-9-24(22,23)13-18(21)15-4-2-1-3-5-15/h1-7,10,18H,8-9,12-13H2/t18-/m1/s1.
What are the key properties of 4-[[(3S)-1,1-dioxo-3-phenyl-1,4-thiazinan-4-yl]methyl]-3-fluorobenzonitrile?
4-[[(3S)-1,1-dioxo-3-phenyl-1,4-thiazinan-4-yl]methyl]-3-fluorobenzonitrile has a molecular weight of 344.41 g/mol, XLogP of 2.67, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(3S)-1,1-dioxo-3-phenyl-1,4-thiazinan-4-yl]methyl]-3-fluorobenzonitrile is sourced from PubChem (CID 95630627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).