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

C8H13NO3S — CID 790759

IUPAC[(3S,4R)-4-acetamidothiolan-3-yl] acetate
SMILESCC(=O)N[C@H]1CSC[C@H]1OC(C)=O
InChIInChI=1S/C8H13NO3S/c1-5(10)9-7-3-13-4-8(7)12-6(2)11/h7-8H,3-4H2,1-2H3,(H,9,10)/t7-,8+/m0/s1
InChIKeyZLEQVDXOSCNDQA-JGVFFNPUSA-N
MW203.26 g/mol
LogP0.17
Rot. Bonds2

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

[(3S,4R)-4-acetamidothiolan-3-yl] acetate (PubChem CID 790759) has the molecular formula C8H13NO3S and a molecular weight of 203.26 g/mol. Its IUPAC name is [(3S,4R)-4-acetamidothiolan-3-yl] acetate.

Molecular Properties

Compound Name[(3S,4R)-4-acetamidothiolan-3-yl] acetate
PubChem CID790759
Molecular FormulaC8H13NO3S
Molecular Weight203.26 g/mol
Exact Mass203.06
IUPAC Name[(3S,4R)-4-acetamidothiolan-3-yl] acetate
SMILESCC(=O)N[C@H]1CSC[C@H]1OC(C)=O
InChIInChI=1S/C8H13NO3S/c1-5(10)9-7-3-13-4-8(7)12-6(2)11/h7-8H,3-4H2,1-2H3,(H,9,10)/t7-,8+/m0/s1
InChIKeyZLEQVDXOSCNDQA-JGVFFNPUSA-N
XLogP0.17
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.26
LogP ≤ 50.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [(3S,4R)-4-acetamidothiolan-3-yl] acetate?
The IUPAC name of [(3S,4R)-4-acetamidothiolan-3-yl] acetate (CID 790759) is [(3S,4R)-4-acetamidothiolan-3-yl] acetate.
What is the SMILES notation for [(3S,4R)-4-acetamidothiolan-3-yl] acetate?
The canonical SMILES for [(3S,4R)-4-acetamidothiolan-3-yl] acetate is CC(=O)N[C@H]1CSC[C@H]1OC(C)=O.
What is the InChIKey of [(3S,4R)-4-acetamidothiolan-3-yl] acetate?
The InChIKey is ZLEQVDXOSCNDQA-JGVFFNPUSA-N. The full InChI is InChI=1S/C8H13NO3S/c1-5(10)9-7-3-13-4-8(7)12-6(2)11/h7-8H,3-4H2,1-2H3,(H,9,10)/t7-,8+/m0/s1.
What are the key properties of [(3S,4R)-4-acetamidothiolan-3-yl] acetate?
[(3S,4R)-4-acetamidothiolan-3-yl] acetate has a molecular weight of 203.26 g/mol, XLogP of 0.17, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,4R)-4-acetamidothiolan-3-yl] acetate is sourced from PubChem (CID 790759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).