3-[2,5-difluoro-4-[[(3S)-3-methyl-1,1-dioxothiazinan-2-yl]methyl]phenyl]-4-hydroxybutanenitrile

C16H20F2N2O3S — CID 118232787

IUPAC3-[2,5-difluoro-4-[[(3S)-3-methyl-1,1-dioxothiazinan-2-yl]methyl]phenyl]-4-hydroxybutanenitrile
SMILESC[C@H]1CCCS(=O)(=O)N1Cc1cc(F)c(C(CO)CC#N)cc1F
InChIInChI=1S/C16H20F2N2O3S/c1-11-3-2-6-24(22,23)20(11)9-13-7-16(18)14(8-15(13)17)12(10-21)4-5-19/h7-8,11-12,21H,2-4,6,9-10H2,1H3/t11-,12?/m0/s1
InChIKeyXYLPQVCMBVNHIK-PXYINDEMSA-N
MW358.41 g/mol
LogP2.27
Rot. Bonds5

About 3-[2,5-difluoro-4-[[(3S)-3-methyl-1,1-dioxothiazinan-2-yl]methyl]phenyl]-4-hydroxybutanenitrile

3-[2,5-difluoro-4-[[(3S)-3-methyl-1,1-dioxothiazinan-2-yl]methyl]phenyl]-4-hydroxybutanenitrile (PubChem CID 118232787) has the molecular formula C16H20F2N2O3S and a molecular weight of 358.41 g/mol. Its IUPAC name is 3-[2,5-difluoro-4-[[(3S)-3-methyl-1,1-dioxothiazinan-2-yl]methyl]phenyl]-4-hydroxybutanenitrile.

Molecular Properties

Compound Name3-[2,5-difluoro-4-[[(3S)-3-methyl-1,1-dioxothiazinan-2-yl]methyl]phenyl]-4-hydroxybutanenitrile
PubChem CID118232787
Molecular FormulaC16H20F2N2O3S
Molecular Weight358.41 g/mol
Exact Mass358.12
IUPAC Name3-[2,5-difluoro-4-[[(3S)-3-methyl-1,1-dioxothiazinan-2-yl]methyl]phenyl]-4-hydroxybutanenitrile
SMILESC[C@H]1CCCS(=O)(=O)N1Cc1cc(F)c(C(CO)CC#N)cc1F
InChIInChI=1S/C16H20F2N2O3S/c1-11-3-2-6-24(22,23)20(11)9-13-7-16(18)14(8-15(13)17)12(10-21)4-5-19/h7-8,11-12,21H,2-4,6,9-10H2,1H3/t11-,12?/m0/s1
InChIKeyXYLPQVCMBVNHIK-PXYINDEMSA-N
XLogP2.27
TPSA81.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.41
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 3-[2,5-difluoro-4-[[(3S)-3-methyl-1,1-dioxothiazinan-2-yl]methyl]phenyl]-4-hydroxybutanenitrile with MolForge

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Related Compounds

2-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]-3-(oxetan-3-yl)propan-1-ol
CID 118222973
US9751873, Example 113
CID 118222938
US9751873, Example 119
CID 118222965
US9751873, Example 132
CID 118222990
US9751873, Example 121
CID 118222992
US9751873, Example 116
CID 118223056
US9751873, Example 135
CID 118223122
US9751873, Example 128
CID 118223127
4-[3-fluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]oxane-4-carbonitrile
CID 129114849
(2R,3R,4S)-1-ethylsulfonyl-3-[4-(3-fluorophenyl)phenyl]-4-(hydroxymethyl)azetidine-2-carbonitrile
CID 54650036
(2S,3S,4R)-1-ethylsulfonyl-3-[4-(3-fluorophenyl)phenyl]-4-(hydroxymethyl)-2-azetidinecarbonitrile
CID 54650037
(2R,3S,4S)-1-ethylsulfonyl-3-[4-(3-fluorophenyl)phenyl]-4-(hydroxymethyl)-2-azetidinecarbonitrile
CID 54650038

Frequently Asked Questions

What is the IUPAC name of 3-[2,5-difluoro-4-[[(3S)-3-methyl-1,1-dioxothiazinan-2-yl]methyl]phenyl]-4-hydroxybutanenitrile?
The IUPAC name of 3-[2,5-difluoro-4-[[(3S)-3-methyl-1,1-dioxothiazinan-2-yl]methyl]phenyl]-4-hydroxybutanenitrile (CID 118232787) is 3-[2,5-difluoro-4-[[(3S)-3-methyl-1,1-dioxothiazinan-2-yl]methyl]phenyl]-4-hydroxybutanenitrile.
What is the SMILES notation for 3-[2,5-difluoro-4-[[(3S)-3-methyl-1,1-dioxothiazinan-2-yl]methyl]phenyl]-4-hydroxybutanenitrile?
The canonical SMILES for 3-[2,5-difluoro-4-[[(3S)-3-methyl-1,1-dioxothiazinan-2-yl]methyl]phenyl]-4-hydroxybutanenitrile is C[C@H]1CCCS(=O)(=O)N1Cc1cc(F)c(C(CO)CC#N)cc1F.
What is the InChIKey of 3-[2,5-difluoro-4-[[(3S)-3-methyl-1,1-dioxothiazinan-2-yl]methyl]phenyl]-4-hydroxybutanenitrile?
The InChIKey is XYLPQVCMBVNHIK-PXYINDEMSA-N. The full InChI is InChI=1S/C16H20F2N2O3S/c1-11-3-2-6-24(22,23)20(11)9-13-7-16(18)14(8-15(13)17)12(10-21)4-5-19/h7-8,11-12,21H,2-4,6,9-10H2,1H3/t11-,12?/m0/s1.
What are the key properties of 3-[2,5-difluoro-4-[[(3S)-3-methyl-1,1-dioxothiazinan-2-yl]methyl]phenyl]-4-hydroxybutanenitrile?
3-[2,5-difluoro-4-[[(3S)-3-methyl-1,1-dioxothiazinan-2-yl]methyl]phenyl]-4-hydroxybutanenitrile has a molecular weight of 358.41 g/mol, XLogP of 2.27, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2,5-difluoro-4-[[(3S)-3-methyl-1,1-dioxothiazinan-2-yl]methyl]phenyl]-4-hydroxybutanenitrile is sourced from PubChem (CID 118232787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).