[(2S,3S)-3-amino-4-oxoazetidin-2-yl]methyl thiocyanate

C5H7N3OS — CID 86743761

IUPAC[(2S,3S)-3-amino-4-oxoazetidin-2-yl]methyl thiocyanate
SMILESN#CSC[C@H]1NC(=O)[C@H]1N
InChIInChI=1S/C5H7N3OS/c6-2-10-1-3-4(7)5(9)8-3/h3-4H,1,7H2,(H,8,9)/t3-,4+/m1/s1
InChIKeyCLLYQCYOUQBEKT-DMTCNVIQSA-N
MW157.20 g/mol
LogP-0.97
Rot. Bonds2

About [(2S,3S)-3-amino-4-oxoazetidin-2-yl]methyl thiocyanate

[(2S,3S)-3-amino-4-oxoazetidin-2-yl]methyl thiocyanate (PubChem CID 86743761) has the molecular formula C5H7N3OS and a molecular weight of 157.20 g/mol. Its IUPAC name is [(2S,3S)-3-amino-4-oxoazetidin-2-yl]methyl thiocyanate.

Molecular Properties

Compound Name[(2S,3S)-3-amino-4-oxoazetidin-2-yl]methyl thiocyanate
PubChem CID86743761
Molecular FormulaC5H7N3OS
Molecular Weight157.20 g/mol
Exact Mass157.03
IUPAC Name[(2S,3S)-3-amino-4-oxoazetidin-2-yl]methyl thiocyanate
SMILESN#CSC[C@H]1NC(=O)[C@H]1N
InChIInChI=1S/C5H7N3OS/c6-2-10-1-3-4(7)5(9)8-3/h3-4H,1,7H2,(H,8,9)/t3-,4+/m1/s1
InChIKeyCLLYQCYOUQBEKT-DMTCNVIQSA-N
XLogP-0.97
TPSA78.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500157.20
LogP ≤ 5-0.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}

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Related Compounds

[(2S,3S)-3-(1,3-dioxoisoindol-2-yl)-4-oxoazetidin-2-yl]methyl thiocyanate
CID 86743759
2-(3-amino-4-oxoazetidin-2-yl)acetamide
CID 67366514
(3-amino-4-oxoazetidin-2-yl)methyl carbamate
CID 14095503
(3R,4S)-3-amino-4-(azidomethyl)azetidin-2-one
CID 86734332
3-amino-4-methylazetidin-2-one
CID 13155286
2-[[(2R,3S)-3-amino-4-oxoazetidin-2-yl]methyl]-4-methyl-1,2,4-triazol-3-one
CID 118380208
(3S,4R)-3-amino-4-[(1,1-dioxo-1,2,6-thiadiazinan-2-yl)methyl]azetidin-2-one
CID 167344211
4-amino-5-oxopyrrolidine-2-carbonitrile
CID 131558705
(3S,4S)-3-hydrazinyl-4-(hydroxymethyl)azetidin-2-one
CID 57319641
3-hydrazinyl-4-(hydroxymethyl)azetidin-2-one
CID 54491574
[1-[(2S)-1-amino-1-oxobutan-2-yl]-5-oxopyrrolidin-3-yl]methyl thiocyanate
CID 141264581
(4R,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)piperidin-2-one
CID 172642030

Frequently Asked Questions

What is the IUPAC name of [(2S,3S)-3-amino-4-oxoazetidin-2-yl]methyl thiocyanate?
The IUPAC name of [(2S,3S)-3-amino-4-oxoazetidin-2-yl]methyl thiocyanate (CID 86743761) is [(2S,3S)-3-amino-4-oxoazetidin-2-yl]methyl thiocyanate.
What is the SMILES notation for [(2S,3S)-3-amino-4-oxoazetidin-2-yl]methyl thiocyanate?
The canonical SMILES for [(2S,3S)-3-amino-4-oxoazetidin-2-yl]methyl thiocyanate is N#CSC[C@H]1NC(=O)[C@H]1N.
What is the InChIKey of [(2S,3S)-3-amino-4-oxoazetidin-2-yl]methyl thiocyanate?
The InChIKey is CLLYQCYOUQBEKT-DMTCNVIQSA-N. The full InChI is InChI=1S/C5H7N3OS/c6-2-10-1-3-4(7)5(9)8-3/h3-4H,1,7H2,(H,8,9)/t3-,4+/m1/s1.
What are the key properties of [(2S,3S)-3-amino-4-oxoazetidin-2-yl]methyl thiocyanate?
[(2S,3S)-3-amino-4-oxoazetidin-2-yl]methyl thiocyanate has a molecular weight of 157.20 g/mol, XLogP of -0.97, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3S)-3-amino-4-oxoazetidin-2-yl]methyl thiocyanate is sourced from PubChem (CID 86743761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).