(2S,3R,4R)-4-(hydroxymethyl)-1-methylsulfonyl-3-phenylazetidine-2-carbonitrile

C12H14N2O3S — CID 54650663

IUPAC(2S,3R,4R)-4-(hydroxymethyl)-1-methylsulfonyl-3-phenylazetidine-2-carbonitrile
SMILESCS(=O)(=O)N1[C@H](C#N)[C@@H](c2ccccc2)[C@@H]1CO
InChIInChI=1S/C12H14N2O3S/c1-18(16,17)14-10(7-13)12(11(14)8-15)9-5-3-2-4-6-9/h2-6,10-12,15H,8H2,1H3/t10-,11+,12-/m1/s1
InChIKeyLDAAMJQBTVRHFI-GRYCIOLGSA-N
MW266.32 g/mol
LogP0.30
Rot. Bonds3

About (2S,3R,4R)-4-(hydroxymethyl)-1-methylsulfonyl-3-phenylazetidine-2-carbonitrile

(2S,3R,4R)-4-(hydroxymethyl)-1-methylsulfonyl-3-phenylazetidine-2-carbonitrile (PubChem CID 54650663) has the molecular formula C12H14N2O3S and a molecular weight of 266.32 g/mol. Its IUPAC name is (2S,3R,4R)-4-(hydroxymethyl)-1-methylsulfonyl-3-phenylazetidine-2-carbonitrile.

Molecular Properties

Compound Name(2S,3R,4R)-4-(hydroxymethyl)-1-methylsulfonyl-3-phenylazetidine-2-carbonitrile
PubChem CID54650663
Molecular FormulaC12H14N2O3S
Molecular Weight266.32 g/mol
Exact Mass266.07
IUPAC Name(2S,3R,4R)-4-(hydroxymethyl)-1-methylsulfonyl-3-phenylazetidine-2-carbonitrile
SMILESCS(=O)(=O)N1[C@H](C#N)[C@@H](c2ccccc2)[C@@H]1CO
InChIInChI=1S/C12H14N2O3S/c1-18(16,17)14-10(7-13)12(11(14)8-15)9-5-3-2-4-6-9/h2-6,10-12,15H,8H2,1H3/t10-,11+,12-/m1/s1
InChIKeyLDAAMJQBTVRHFI-GRYCIOLGSA-N
XLogP0.30
TPSA81.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.32
LogP ≤ 50.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S,3R,4R)-4-(hydroxymethyl)-1-methylsulfonyl-3-phenylazetidine-2-carbonitrile?
The IUPAC name of (2S,3R,4R)-4-(hydroxymethyl)-1-methylsulfonyl-3-phenylazetidine-2-carbonitrile (CID 54650663) is (2S,3R,4R)-4-(hydroxymethyl)-1-methylsulfonyl-3-phenylazetidine-2-carbonitrile.
What is the SMILES notation for (2S,3R,4R)-4-(hydroxymethyl)-1-methylsulfonyl-3-phenylazetidine-2-carbonitrile?
The canonical SMILES for (2S,3R,4R)-4-(hydroxymethyl)-1-methylsulfonyl-3-phenylazetidine-2-carbonitrile is CS(=O)(=O)N1[C@H](C#N)[C@@H](c2ccccc2)[C@@H]1CO.
What is the InChIKey of (2S,3R,4R)-4-(hydroxymethyl)-1-methylsulfonyl-3-phenylazetidine-2-carbonitrile?
The InChIKey is LDAAMJQBTVRHFI-GRYCIOLGSA-N. The full InChI is InChI=1S/C12H14N2O3S/c1-18(16,17)14-10(7-13)12(11(14)8-15)9-5-3-2-4-6-9/h2-6,10-12,15H,8H2,1H3/t10-,11+,12-/m1/s1.
What are the key properties of (2S,3R,4R)-4-(hydroxymethyl)-1-methylsulfonyl-3-phenylazetidine-2-carbonitrile?
(2S,3R,4R)-4-(hydroxymethyl)-1-methylsulfonyl-3-phenylazetidine-2-carbonitrile has a molecular weight of 266.32 g/mol, XLogP of 0.30, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,4R)-4-(hydroxymethyl)-1-methylsulfonyl-3-phenylazetidine-2-carbonitrile is sourced from PubChem (CID 54650663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).