ethyl 2-methyl-2-[2-[(3R)-oxolan-3-yl]ethylsulfanyl]propanoate

C12H22O3S — CID 59253278

IUPACethyl 2-methyl-2-[2-[(3R)-oxolan-3-yl]ethylsulfanyl]propanoate
SMILESCCOC(=O)C(C)(C)SCC[C@H]1CCOC1
InChIInChI=1S/C12H22O3S/c1-4-15-11(13)12(2,3)16-8-6-10-5-7-14-9-10/h10H,4-9H2,1-3H3/t10-/m1/s1
InChIKeyURIBYVZILZDXGB-SNVBAGLBSA-N
MW246.37 g/mol
LogP2.49
Rot. Bonds6

About ethyl 2-methyl-2-[2-[(3R)-oxolan-3-yl]ethylsulfanyl]propanoate

ethyl 2-methyl-2-[2-[(3R)-oxolan-3-yl]ethylsulfanyl]propanoate (PubChem CID 59253278) has the molecular formula C12H22O3S and a molecular weight of 246.37 g/mol. Its IUPAC name is ethyl 2-methyl-2-[2-[(3R)-oxolan-3-yl]ethylsulfanyl]propanoate.

Molecular Properties

Compound Nameethyl 2-methyl-2-[2-[(3R)-oxolan-3-yl]ethylsulfanyl]propanoate
PubChem CID59253278
Molecular FormulaC12H22O3S
Molecular Weight246.37 g/mol
Exact Mass246.13
IUPAC Nameethyl 2-methyl-2-[2-[(3R)-oxolan-3-yl]ethylsulfanyl]propanoate
SMILESCCOC(=O)C(C)(C)SCC[C@H]1CCOC1
InChIInChI=1S/C12H22O3S/c1-4-15-11(13)12(2,3)16-8-6-10-5-7-14-9-10/h10H,4-9H2,1-3H3/t10-/m1/s1
InChIKeyURIBYVZILZDXGB-SNVBAGLBSA-N
XLogP2.49
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.37
LogP ≤ 52.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-methyl-2-[2-[(3R)-oxolan-3-yl]ethylsulfanyl]propanoate?
The IUPAC name of ethyl 2-methyl-2-[2-[(3R)-oxolan-3-yl]ethylsulfanyl]propanoate (CID 59253278) is ethyl 2-methyl-2-[2-[(3R)-oxolan-3-yl]ethylsulfanyl]propanoate.
What is the SMILES notation for ethyl 2-methyl-2-[2-[(3R)-oxolan-3-yl]ethylsulfanyl]propanoate?
The canonical SMILES for ethyl 2-methyl-2-[2-[(3R)-oxolan-3-yl]ethylsulfanyl]propanoate is CCOC(=O)C(C)(C)SCC[C@H]1CCOC1.
What is the InChIKey of ethyl 2-methyl-2-[2-[(3R)-oxolan-3-yl]ethylsulfanyl]propanoate?
The InChIKey is URIBYVZILZDXGB-SNVBAGLBSA-N. The full InChI is InChI=1S/C12H22O3S/c1-4-15-11(13)12(2,3)16-8-6-10-5-7-14-9-10/h10H,4-9H2,1-3H3/t10-/m1/s1.
What are the key properties of ethyl 2-methyl-2-[2-[(3R)-oxolan-3-yl]ethylsulfanyl]propanoate?
ethyl 2-methyl-2-[2-[(3R)-oxolan-3-yl]ethylsulfanyl]propanoate has a molecular weight of 246.37 g/mol, XLogP of 2.49, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-methyl-2-[2-[(3R)-oxolan-3-yl]ethylsulfanyl]propanoate is sourced from PubChem (CID 59253278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).