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

C10H18O2S — CID 118119203

IUPAC[(3S,4S,5R)-5-ethyl-3,4-dimethylthiolan-2-yl] acetate
SMILESCC[C@H]1SC(OC(C)=O)[C@@H](C)[C@@H]1C
InChIInChI=1S/C10H18O2S/c1-5-9-6(2)7(3)10(13-9)12-8(4)11/h6-7,9-10H,5H2,1-4H3/t6-,7-,9+,10?/m0/s1
InChIKeyPHIZNPBDUYLQEV-QFLCOBDHSA-N
MW202.32 g/mol
LogP2.67
Rot. Bonds2

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

[(3S,4S,5R)-5-ethyl-3,4-dimethylthiolan-2-yl] acetate (PubChem CID 118119203) has the molecular formula C10H18O2S and a molecular weight of 202.32 g/mol. Its IUPAC name is [(3S,4S,5R)-5-ethyl-3,4-dimethylthiolan-2-yl] acetate.

Molecular Properties

Compound Name[(3S,4S,5R)-5-ethyl-3,4-dimethylthiolan-2-yl] acetate
PubChem CID118119203
Molecular FormulaC10H18O2S
Molecular Weight202.32 g/mol
Exact Mass202.10
IUPAC Name[(3S,4S,5R)-5-ethyl-3,4-dimethylthiolan-2-yl] acetate
SMILESCC[C@H]1SC(OC(C)=O)[C@@H](C)[C@@H]1C
InChIInChI=1S/C10H18O2S/c1-5-9-6(2)7(3)10(13-9)12-8(4)11/h6-7,9-10H,5H2,1-4H3/t6-,7-,9+,10?/m0/s1
InChIKeyPHIZNPBDUYLQEV-QFLCOBDHSA-N
XLogP2.67
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.32
LogP ≤ 52.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [(3S,4S,5R)-5-ethyl-3,4-dimethylthiolan-2-yl] acetate?
The IUPAC name of [(3S,4S,5R)-5-ethyl-3,4-dimethylthiolan-2-yl] acetate (CID 118119203) is [(3S,4S,5R)-5-ethyl-3,4-dimethylthiolan-2-yl] acetate.
What is the SMILES notation for [(3S,4S,5R)-5-ethyl-3,4-dimethylthiolan-2-yl] acetate?
The canonical SMILES for [(3S,4S,5R)-5-ethyl-3,4-dimethylthiolan-2-yl] acetate is CC[C@H]1SC(OC(C)=O)[C@@H](C)[C@@H]1C.
What is the InChIKey of [(3S,4S,5R)-5-ethyl-3,4-dimethylthiolan-2-yl] acetate?
The InChIKey is PHIZNPBDUYLQEV-QFLCOBDHSA-N. The full InChI is InChI=1S/C10H18O2S/c1-5-9-6(2)7(3)10(13-9)12-8(4)11/h6-7,9-10H,5H2,1-4H3/t6-,7-,9+,10?/m0/s1.
What are the key properties of [(3S,4S,5R)-5-ethyl-3,4-dimethylthiolan-2-yl] acetate?
[(3S,4S,5R)-5-ethyl-3,4-dimethylthiolan-2-yl] acetate has a molecular weight of 202.32 g/mol, XLogP of 2.67, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,4S,5R)-5-ethyl-3,4-dimethylthiolan-2-yl] acetate is sourced from PubChem (CID 118119203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).