[(2S,4S,5R)-4-(2-acetylsulfanylethyl)-5-ethyl-2-methyloxolan-3-yl] acetate

C13H22O4S — CID 159782626

IUPAC[(2S,4S,5R)-4-(2-acetylsulfanylethyl)-5-ethyl-2-methyloxolan-3-yl] acetate
SMILESCC[C@H]1O[C@@H](C)C(OC(C)=O)[C@H]1CCSC(C)=O
InChIInChI=1S/C13H22O4S/c1-5-12-11(6-7-18-10(4)15)13(8(2)16-12)17-9(3)14/h8,11-13H,5-7H2,1-4H3/t8-,11-,12+,13?/m0/s1
InChIKeyUJZBROBYBDMTAW-BYUFJVGRSA-N
MW274.38 g/mol
LogP2.40
Rot. Bonds5

About [(2S,4S,5R)-4-(2-acetylsulfanylethyl)-5-ethyl-2-methyloxolan-3-yl] acetate

[(2S,4S,5R)-4-(2-acetylsulfanylethyl)-5-ethyl-2-methyloxolan-3-yl] acetate (PubChem CID 159782626) has the molecular formula C13H22O4S and a molecular weight of 274.38 g/mol. Its IUPAC name is [(2S,4S,5R)-4-(2-acetylsulfanylethyl)-5-ethyl-2-methyloxolan-3-yl] acetate.

Molecular Properties

Compound Name[(2S,4S,5R)-4-(2-acetylsulfanylethyl)-5-ethyl-2-methyloxolan-3-yl] acetate
PubChem CID159782626
Molecular FormulaC13H22O4S
Molecular Weight274.38 g/mol
Exact Mass274.12
IUPAC Name[(2S,4S,5R)-4-(2-acetylsulfanylethyl)-5-ethyl-2-methyloxolan-3-yl] acetate
SMILESCC[C@H]1O[C@@H](C)C(OC(C)=O)[C@H]1CCSC(C)=O
InChIInChI=1S/C13H22O4S/c1-5-12-11(6-7-18-10(4)15)13(8(2)16-12)17-9(3)14/h8,11-13H,5-7H2,1-4H3/t8-,11-,12+,13?/m0/s1
InChIKeyUJZBROBYBDMTAW-BYUFJVGRSA-N
XLogP2.40
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.38
LogP ≤ 52.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thioester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(2S,4S,5R)-4-(2-acetylsulfanylethyl)-5-ethyl-2-methyloxolan-3-yl] acetate?
The IUPAC name of [(2S,4S,5R)-4-(2-acetylsulfanylethyl)-5-ethyl-2-methyloxolan-3-yl] acetate (CID 159782626) is [(2S,4S,5R)-4-(2-acetylsulfanylethyl)-5-ethyl-2-methyloxolan-3-yl] acetate.
What is the SMILES notation for [(2S,4S,5R)-4-(2-acetylsulfanylethyl)-5-ethyl-2-methyloxolan-3-yl] acetate?
The canonical SMILES for [(2S,4S,5R)-4-(2-acetylsulfanylethyl)-5-ethyl-2-methyloxolan-3-yl] acetate is CC[C@H]1O[C@@H](C)C(OC(C)=O)[C@H]1CCSC(C)=O.
What is the InChIKey of [(2S,4S,5R)-4-(2-acetylsulfanylethyl)-5-ethyl-2-methyloxolan-3-yl] acetate?
The InChIKey is UJZBROBYBDMTAW-BYUFJVGRSA-N. The full InChI is InChI=1S/C13H22O4S/c1-5-12-11(6-7-18-10(4)15)13(8(2)16-12)17-9(3)14/h8,11-13H,5-7H2,1-4H3/t8-,11-,12+,13?/m0/s1.
What are the key properties of [(2S,4S,5R)-4-(2-acetylsulfanylethyl)-5-ethyl-2-methyloxolan-3-yl] acetate?
[(2S,4S,5R)-4-(2-acetylsulfanylethyl)-5-ethyl-2-methyloxolan-3-yl] acetate has a molecular weight of 274.38 g/mol, XLogP of 2.40, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,4S,5R)-4-(2-acetylsulfanylethyl)-5-ethyl-2-methyloxolan-3-yl] acetate is sourced from PubChem (CID 159782626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).