[(2R,3R)-3-amino-2-methylsulfanyl-4-oxoazetidin-1-yl] 4-methylbenzenesulfonate

C11H14N2O4S2 — CID 88650456

IUPAC[(2R,3R)-3-amino-2-methylsulfanyl-4-oxoazetidin-1-yl] 4-methylbenzenesulfonate
SMILESCS[C@@H]1[C@H](N)C(=O)N1OS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C11H14N2O4S2/c1-7-3-5-8(6-4-7)19(15,16)17-13-10(14)9(12)11(13)18-2/h3-6,9,11H,12H2,1-2H3/t9-,11-/m1/s1
InChIKeyFQVWCDVKZKSUAJ-MWLCHTKSSA-N
MW302.38 g/mol
LogP0.47
Rot. Bonds4

About [(2R,3R)-3-amino-2-methylsulfanyl-4-oxoazetidin-1-yl] 4-methylbenzenesulfonate

[(2R,3R)-3-amino-2-methylsulfanyl-4-oxoazetidin-1-yl] 4-methylbenzenesulfonate (PubChem CID 88650456) has the molecular formula C11H14N2O4S2 and a molecular weight of 302.38 g/mol. Its IUPAC name is [(2R,3R)-3-amino-2-methylsulfanyl-4-oxoazetidin-1-yl] 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[(2R,3R)-3-amino-2-methylsulfanyl-4-oxoazetidin-1-yl] 4-methylbenzenesulfonate
PubChem CID88650456
Molecular FormulaC11H14N2O4S2
Molecular Weight302.38 g/mol
Exact Mass302.04
IUPAC Name[(2R,3R)-3-amino-2-methylsulfanyl-4-oxoazetidin-1-yl] 4-methylbenzenesulfonate
SMILESCS[C@@H]1[C@H](N)C(=O)N1OS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C11H14N2O4S2/c1-7-3-5-8(6-4-7)19(15,16)17-13-10(14)9(12)11(13)18-2/h3-6,9,11H,12H2,1-2H3/t9-,11-/m1/s1
InChIKeyFQVWCDVKZKSUAJ-MWLCHTKSSA-N
XLogP0.47
TPSA89.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.38
LogP ≤ 50.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[(1R,2R,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl] 4-methylbenzenesulfonate
CID 129438810
amino 4-methylbenzenesulfonate
CID 10965249
[(3aR,4R,7R,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindol-2-yl] 4-methylbenzenesulfonate
CID 99962815
(4-methylphenyl)sulfonyl sulfate
CID 23103740
(2-oxo-1-pyridinyl) 4-methylbenzenesulfonate
CID 19099974
(4,5,6,7-tetrachloro-1,3-dioxoisoindol-2-yl) 4-methylbenzenesulfonate
CID 20510480
(5-methyl-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl) 4-methylbenzenesulfonate
CID 87854628
(3,4-dihexyl-2,5-dioxopyrrolidin-1-yl) 4-methylbenzenesulfonate
CID 58836407
(3,5-dioxo-9-oxa-4-azatetracyclo[5.3.1.02,6.08,10]undecan-4-yl) 4-methylbenzenesulfonate
CID 87652081
(2,6-dimethylmorpholin-4-yl) 4-methylbenzenesulfonate
CID 57009447
(1,3-dioxo-4,5,6,7-tetrahydroisoindol-2-yl) 4-methylbenzenesulfonate
CID 87853838
(4-methylsulfonylphenyl) 4-methylbenzenesulfonate
CID 20811037

Frequently Asked Questions

What is the IUPAC name of [(2R,3R)-3-amino-2-methylsulfanyl-4-oxoazetidin-1-yl] 4-methylbenzenesulfonate?
The IUPAC name of [(2R,3R)-3-amino-2-methylsulfanyl-4-oxoazetidin-1-yl] 4-methylbenzenesulfonate (CID 88650456) is [(2R,3R)-3-amino-2-methylsulfanyl-4-oxoazetidin-1-yl] 4-methylbenzenesulfonate.
What is the SMILES notation for [(2R,3R)-3-amino-2-methylsulfanyl-4-oxoazetidin-1-yl] 4-methylbenzenesulfonate?
The canonical SMILES for [(2R,3R)-3-amino-2-methylsulfanyl-4-oxoazetidin-1-yl] 4-methylbenzenesulfonate is CS[C@@H]1[C@H](N)C(=O)N1OS(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of [(2R,3R)-3-amino-2-methylsulfanyl-4-oxoazetidin-1-yl] 4-methylbenzenesulfonate?
The InChIKey is FQVWCDVKZKSUAJ-MWLCHTKSSA-N. The full InChI is InChI=1S/C11H14N2O4S2/c1-7-3-5-8(6-4-7)19(15,16)17-13-10(14)9(12)11(13)18-2/h3-6,9,11H,12H2,1-2H3/t9-,11-/m1/s1.
What are the key properties of [(2R,3R)-3-amino-2-methylsulfanyl-4-oxoazetidin-1-yl] 4-methylbenzenesulfonate?
[(2R,3R)-3-amino-2-methylsulfanyl-4-oxoazetidin-1-yl] 4-methylbenzenesulfonate has a molecular weight of 302.38 g/mol, XLogP of 0.47, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R)-3-amino-2-methylsulfanyl-4-oxoazetidin-1-yl] 4-methylbenzenesulfonate is sourced from PubChem (CID 88650456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).