[(3S,4R)-4-acetamido-1,1-dioxothiolan-3-yl]azanium

C6H13N2O3S+ — CID 7226882

IUPAC[(3S,4R)-4-acetamido-1,1-dioxothiolan-3-yl]azanium
SMILESCC(=O)N[C@H]1CS(=O)(=O)C[C@H]1[NH3+]
InChIInChI=1S/C6H12N2O3S/c1-4(9)8-6-3-12(10,11)2-5(6)7/h5-6H,2-3,7H2,1H3,(H,8,9)/p+1/t5-,6+/m1/s1
InChIKeyPYCIQDKQSSQWKD-RITPCOANSA-O
MW193.25 g/mol
LogP-2.47
Rot. Bonds1

About [(3S,4R)-4-acetamido-1,1-dioxothiolan-3-yl]azanium

[(3S,4R)-4-acetamido-1,1-dioxothiolan-3-yl]azanium (PubChem CID 7226882) has the molecular formula C6H13N2O3S+ and a molecular weight of 193.25 g/mol. Its IUPAC name is [(3S,4R)-4-acetamido-1,1-dioxothiolan-3-yl]azanium.

Molecular Properties

Compound Name[(3S,4R)-4-acetamido-1,1-dioxothiolan-3-yl]azanium
PubChem CID7226882
Molecular FormulaC6H13N2O3S+
Molecular Weight193.25 g/mol
Exact Mass193.06
IUPAC Name[(3S,4R)-4-acetamido-1,1-dioxothiolan-3-yl]azanium
SMILESCC(=O)N[C@H]1CS(=O)(=O)C[C@H]1[NH3+]
InChIInChI=1S/C6H12N2O3S/c1-4(9)8-6-3-12(10,11)2-5(6)7/h5-6H,2-3,7H2,1H3,(H,8,9)/p+1/t5-,6+/m1/s1
InChIKeyPYCIQDKQSSQWKD-RITPCOANSA-O
XLogP-2.47
TPSA90.88 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500193.25
LogP ≤ 5-2.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [(3S,4R)-4-acetamido-1,1-dioxothiolan-3-yl]azanium?
The IUPAC name of [(3S,4R)-4-acetamido-1,1-dioxothiolan-3-yl]azanium (CID 7226882) is [(3S,4R)-4-acetamido-1,1-dioxothiolan-3-yl]azanium.
What is the SMILES notation for [(3S,4R)-4-acetamido-1,1-dioxothiolan-3-yl]azanium?
The canonical SMILES for [(3S,4R)-4-acetamido-1,1-dioxothiolan-3-yl]azanium is CC(=O)N[C@H]1CS(=O)(=O)C[C@H]1[NH3+].
What is the InChIKey of [(3S,4R)-4-acetamido-1,1-dioxothiolan-3-yl]azanium?
The InChIKey is PYCIQDKQSSQWKD-RITPCOANSA-O. The full InChI is InChI=1S/C6H12N2O3S/c1-4(9)8-6-3-12(10,11)2-5(6)7/h5-6H,2-3,7H2,1H3,(H,8,9)/p+1/t5-,6+/m1/s1.
What are the key properties of [(3S,4R)-4-acetamido-1,1-dioxothiolan-3-yl]azanium?
[(3S,4R)-4-acetamido-1,1-dioxothiolan-3-yl]azanium has a molecular weight of 193.25 g/mol, XLogP of -2.47, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,4R)-4-acetamido-1,1-dioxothiolan-3-yl]azanium is sourced from PubChem (CID 7226882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).