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

C9H14N2O4S — CID 7127106

IUPAC[(3S,4R)-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+/m0/s1
InChIKeyOWXRNMADXPMIAB-JGVFFNPUSA-N
MW246.29 g/mol
LogP-0.12
Rot. Bonds2

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

[(3S,4R)-4-(acetylcarbamoylamino)thiolan-3-yl] acetate (PubChem CID 7127106) has the molecular formula C9H14N2O4S and a molecular weight of 246.29 g/mol. Its IUPAC name is [(3S,4R)-4-(acetylcarbamoylamino)thiolan-3-yl] acetate.

Molecular Properties

Compound Name[(3S,4R)-4-(acetylcarbamoylamino)thiolan-3-yl] acetate
PubChem CID7127106
Molecular FormulaC9H14N2O4S
Molecular Weight246.29 g/mol
Exact Mass246.07
IUPAC Name[(3S,4R)-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+/m0/s1
InChIKeyOWXRNMADXPMIAB-JGVFFNPUSA-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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Related Compounds

4-{[(Acetylamino)carbonyl]amino}tetrahydro-3-thienyl acetate
CID 2832895
(4-Acetamidothiolan-3-yl) acetate
CID 2865112
(4S,3R)-4-[(acetylamino)carbonylamino]thiolan-3-yl acetate
CID 788058
[(3R,4R)-4-acetamidothiolan-3-yl] acetate
CID 790761
AC1LG8P4
CID 790762
[(3R,4R)-4-(acetylcarbamoylamino)thiolan-3-yl] acetate
CID 7127108
(3R,4S)-4-((ethoxycarbonyl)amino)tetrahydrothiophen-3-yl acetate
CID 7154829
[(3R,4R)-4-(carbamoylamino)thiolan-3-yl] acetate
CID 7154914
[(3S,4R)-4-acetamidothiolan-3-yl] acetate
CID 790759
(3S,4S)-4-(acetylamino)thiolan-3-yl acetate
CID 790760
[(3S,4R)-4-(ethoxycarbonylamino)thiolan-3-yl] acetate
CID 927760
[4-(Ethoxycarbonylamino)thiolan-3-yl] acetate
CID 3761891

Frequently Asked Questions

What is the IUPAC name of [(3S,4R)-4-(acetylcarbamoylamino)thiolan-3-yl] acetate?
The IUPAC name of [(3S,4R)-4-(acetylcarbamoylamino)thiolan-3-yl] acetate (CID 7127106) is [(3S,4R)-4-(acetylcarbamoylamino)thiolan-3-yl] acetate.
What is the SMILES notation for [(3S,4R)-4-(acetylcarbamoylamino)thiolan-3-yl] acetate?
The canonical SMILES for [(3S,4R)-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 [(3S,4R)-4-(acetylcarbamoylamino)thiolan-3-yl] acetate?
The InChIKey is OWXRNMADXPMIAB-JGVFFNPUSA-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+/m0/s1.
What are the key properties of [(3S,4R)-4-(acetylcarbamoylamino)thiolan-3-yl] acetate?
[(3S,4R)-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 [(3S,4R)-4-(acetylcarbamoylamino)thiolan-3-yl] acetate is sourced from PubChem (CID 7127106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).