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

C9H15NO4S — CID 7154829

IUPAC[(3R,4S)-4-(ethoxycarbonylamino)thiolan-3-yl] acetate
SMILESCCOC(=O)N[C@@H]1CSC[C@@H]1OC(C)=O
InChIInChI=1S/C9H15NO4S/c1-3-13-9(12)10-7-4-15-5-8(7)14-6(2)11/h7-8H,3-5H2,1-2H3,(H,10,12)/t7-,8+/m1/s1
InChIKeyZHGFTVVJUYRNOI-SFYZADRCSA-N
MW233.29 g/mol
LogP0.78
Rot. Bonds3

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

[(3R,4S)-4-(ethoxycarbonylamino)thiolan-3-yl] acetate (PubChem CID 7154829) has the molecular formula C9H15NO4S and a molecular weight of 233.29 g/mol. Its IUPAC name is [(3R,4S)-4-(ethoxycarbonylamino)thiolan-3-yl] acetate.

Molecular Properties

Compound Name[(3R,4S)-4-(ethoxycarbonylamino)thiolan-3-yl] acetate
PubChem CID7154829
Molecular FormulaC9H15NO4S
Molecular Weight233.29 g/mol
Exact Mass233.07
IUPAC Name[(3R,4S)-4-(ethoxycarbonylamino)thiolan-3-yl] acetate
SMILESCCOC(=O)N[C@@H]1CSC[C@@H]1OC(C)=O
InChIInChI=1S/C9H15NO4S/c1-3-13-9(12)10-7-4-15-5-8(7)14-6(2)11/h7-8H,3-5H2,1-2H3,(H,10,12)/t7-,8+/m1/s1
InChIKeyZHGFTVVJUYRNOI-SFYZADRCSA-N
XLogP0.78
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.29
LogP ≤ 50.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [(3R,4S)-4-(ethoxycarbonylamino)thiolan-3-yl] acetate?
The IUPAC name of [(3R,4S)-4-(ethoxycarbonylamino)thiolan-3-yl] acetate (CID 7154829) is [(3R,4S)-4-(ethoxycarbonylamino)thiolan-3-yl] acetate.
What is the SMILES notation for [(3R,4S)-4-(ethoxycarbonylamino)thiolan-3-yl] acetate?
The canonical SMILES for [(3R,4S)-4-(ethoxycarbonylamino)thiolan-3-yl] acetate is CCOC(=O)N[C@@H]1CSC[C@@H]1OC(C)=O.
What is the InChIKey of [(3R,4S)-4-(ethoxycarbonylamino)thiolan-3-yl] acetate?
The InChIKey is ZHGFTVVJUYRNOI-SFYZADRCSA-N. The full InChI is InChI=1S/C9H15NO4S/c1-3-13-9(12)10-7-4-15-5-8(7)14-6(2)11/h7-8H,3-5H2,1-2H3,(H,10,12)/t7-,8+/m1/s1.
What are the key properties of [(3R,4S)-4-(ethoxycarbonylamino)thiolan-3-yl] acetate?
[(3R,4S)-4-(ethoxycarbonylamino)thiolan-3-yl] acetate has a molecular weight of 233.29 g/mol, XLogP of 0.78, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,4S)-4-(ethoxycarbonylamino)thiolan-3-yl] acetate is sourced from PubChem (CID 7154829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).