[(3R,4S)-4-(acetylcarbamoylamino)thiolan-3-yl] acetate

C9H14N2O4S — CID 788058

IUPAC[(3R,4S)-4-(acetylcarbamoylamino)thiolan-3-yl] acetate
SMILESCC(=O)NC(=O)N[C@@H]1CSC[C@@H]1OC(C)=O
InChIInChI=1S/C9H14N2O4S/c1-5(12)10-9(14)11-7-3-16-4-8(7)15-6(2)13/h7-8H,3-4H2,1-2H3,(H2,10,11,12,14)/t7-,8+/m1/s1
InChIKeyOWXRNMADXPMIAB-SFYZADRCSA-N
MW246.29 g/mol
LogP-0.12
Rot. Bonds2

About [(3R,4S)-4-(acetylcarbamoylamino)thiolan-3-yl] acetate

[(3R,4S)-4-(acetylcarbamoylamino)thiolan-3-yl] acetate (PubChem CID 788058) has the molecular formula C9H14N2O4S and a molecular weight of 246.29 g/mol. Its IUPAC name is [(3R,4S)-4-(acetylcarbamoylamino)thiolan-3-yl] acetate.

Molecular Properties

Compound Name[(3R,4S)-4-(acetylcarbamoylamino)thiolan-3-yl] acetate
PubChem CID788058
Molecular FormulaC9H14N2O4S
Molecular Weight246.29 g/mol
Exact Mass246.07
IUPAC Name[(3R,4S)-4-(acetylcarbamoylamino)thiolan-3-yl] acetate
SMILESCC(=O)NC(=O)N[C@@H]1CSC[C@@H]1OC(C)=O
InChIInChI=1S/C9H14N2O4S/c1-5(12)10-9(14)11-7-3-16-4-8(7)15-6(2)13/h7-8H,3-4H2,1-2H3,(H2,10,11,12,14)/t7-,8+/m1/s1
InChIKeyOWXRNMADXPMIAB-SFYZADRCSA-N
XLogP-0.12
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.29
LogP ≤ 5-0.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [(3R,4S)-4-(acetylcarbamoylamino)thiolan-3-yl] acetate?
The IUPAC name of [(3R,4S)-4-(acetylcarbamoylamino)thiolan-3-yl] acetate (CID 788058) is [(3R,4S)-4-(acetylcarbamoylamino)thiolan-3-yl] acetate.
What is the SMILES notation for [(3R,4S)-4-(acetylcarbamoylamino)thiolan-3-yl] acetate?
The canonical SMILES for [(3R,4S)-4-(acetylcarbamoylamino)thiolan-3-yl] acetate is CC(=O)NC(=O)N[C@@H]1CSC[C@@H]1OC(C)=O.
What is the InChIKey of [(3R,4S)-4-(acetylcarbamoylamino)thiolan-3-yl] acetate?
The InChIKey is OWXRNMADXPMIAB-SFYZADRCSA-N. The full InChI is InChI=1S/C9H14N2O4S/c1-5(12)10-9(14)11-7-3-16-4-8(7)15-6(2)13/h7-8H,3-4H2,1-2H3,(H2,10,11,12,14)/t7-,8+/m1/s1.
What are the key properties of [(3R,4S)-4-(acetylcarbamoylamino)thiolan-3-yl] acetate?
[(3R,4S)-4-(acetylcarbamoylamino)thiolan-3-yl] acetate has a molecular weight of 246.29 g/mol, XLogP of -0.12, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,4S)-4-(acetylcarbamoylamino)thiolan-3-yl] acetate is sourced from PubChem (CID 788058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).