[(2R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl] azetidine-1-carboximidothioate

C10H18N2O4S — CID 126708481

IUPAC[(2R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl] azetidine-1-carboximidothioate
SMILES[H]/N=C(/S[C@@H]1C[C@@H](O)[C@H](O)[C@@H](CO)O1)N1CCC1
InChIInChI=1S/C10H18N2O4S/c11-10(12-2-1-3-12)17-8-4-6(14)9(15)7(5-13)16-8/h6-9,11,13-15H,1-5H2/b11-10+/t6-,7-,8-,9+/m1/s1
InChIKeyQSFRDGDSEBFIFJ-JQNQDSCZSA-N
MW262.33 g/mol
LogP-0.81
Rot. Bonds2

About [(2R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl] azetidine-1-carboximidothioate

[(2R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl] azetidine-1-carboximidothioate (PubChem CID 126708481) has the molecular formula C10H18N2O4S and a molecular weight of 262.33 g/mol. Its IUPAC name is [(2R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl] azetidine-1-carboximidothioate.

Molecular Properties

Compound Name[(2R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl] azetidine-1-carboximidothioate
PubChem CID126708481
Molecular FormulaC10H18N2O4S
Molecular Weight262.33 g/mol
Exact Mass262.10
IUPAC Name[(2R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl] azetidine-1-carboximidothioate
SMILES[H]/N=C(/S[C@@H]1C[C@@H](O)[C@H](O)[C@@H](CO)O1)N1CCC1
InChIInChI=1S/C10H18N2O4S/c11-10(12-2-1-3-12)17-8-4-6(14)9(15)7(5-13)16-8/h6-9,11,13-15H,1-5H2/b11-10+/t6-,7-,8-,9+/m1/s1
InChIKeyQSFRDGDSEBFIFJ-JQNQDSCZSA-N
XLogP-0.81
TPSA97.01 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.33
LogP ≤ 5-0.81
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(2R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl] azetidine-1-carboximidothioate?
The IUPAC name of [(2R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl] azetidine-1-carboximidothioate (CID 126708481) is [(2R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl] azetidine-1-carboximidothioate.
What is the SMILES notation for [(2R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl] azetidine-1-carboximidothioate?
The canonical SMILES for [(2R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl] azetidine-1-carboximidothioate is [H]/N=C(/S[C@@H]1C[C@@H](O)[C@H](O)[C@@H](CO)O1)N1CCC1.
What is the InChIKey of [(2R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl] azetidine-1-carboximidothioate?
The InChIKey is QSFRDGDSEBFIFJ-JQNQDSCZSA-N. The full InChI is InChI=1S/C10H18N2O4S/c11-10(12-2-1-3-12)17-8-4-6(14)9(15)7(5-13)16-8/h6-9,11,13-15H,1-5H2/b11-10+/t6-,7-,8-,9+/m1/s1.
What are the key properties of [(2R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl] azetidine-1-carboximidothioate?
[(2R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl] azetidine-1-carboximidothioate has a molecular weight of 262.33 g/mol, XLogP of -0.81, 2 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl] azetidine-1-carboximidothioate is sourced from PubChem (CID 126708481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).