ethyl 2-methyl-2-[[(2R)-oxan-2-yl]methylsulfanyl]propanoate

C12H22O3S — CID 67123015

IUPACethyl 2-methyl-2-[[(2R)-oxan-2-yl]methylsulfanyl]propanoate
SMILESCCOC(=O)C(C)(C)SC[C@H]1CCCCO1
InChIInChI=1S/C12H22O3S/c1-4-14-11(13)12(2,3)16-9-10-7-5-6-8-15-10/h10H,4-9H2,1-3H3/t10-/m1/s1
InChIKeyBMCLPHYQBSTDSO-SNVBAGLBSA-N
MW246.37 g/mol
LogP2.63
Rot. Bonds5

About ethyl 2-methyl-2-[[(2R)-oxan-2-yl]methylsulfanyl]propanoate

ethyl 2-methyl-2-[[(2R)-oxan-2-yl]methylsulfanyl]propanoate (PubChem CID 67123015) has the molecular formula C12H22O3S and a molecular weight of 246.37 g/mol. Its IUPAC name is ethyl 2-methyl-2-[[(2R)-oxan-2-yl]methylsulfanyl]propanoate.

Molecular Properties

Compound Nameethyl 2-methyl-2-[[(2R)-oxan-2-yl]methylsulfanyl]propanoate
PubChem CID67123015
Molecular FormulaC12H22O3S
Molecular Weight246.37 g/mol
Exact Mass246.13
IUPAC Nameethyl 2-methyl-2-[[(2R)-oxan-2-yl]methylsulfanyl]propanoate
SMILESCCOC(=O)C(C)(C)SC[C@H]1CCCCO1
InChIInChI=1S/C12H22O3S/c1-4-14-11(13)12(2,3)16-9-10-7-5-6-8-15-10/h10H,4-9H2,1-3H3/t10-/m1/s1
InChIKeyBMCLPHYQBSTDSO-SNVBAGLBSA-N
XLogP2.63
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.37
LogP ≤ 52.63
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-[[(2R)-oxan-2-yl]methylsulfanyl]propanoate?
The IUPAC name of ethyl 2-methyl-2-[[(2R)-oxan-2-yl]methylsulfanyl]propanoate (CID 67123015) is ethyl 2-methyl-2-[[(2R)-oxan-2-yl]methylsulfanyl]propanoate.
What is the SMILES notation for ethyl 2-methyl-2-[[(2R)-oxan-2-yl]methylsulfanyl]propanoate?
The canonical SMILES for ethyl 2-methyl-2-[[(2R)-oxan-2-yl]methylsulfanyl]propanoate is CCOC(=O)C(C)(C)SC[C@H]1CCCCO1.
What is the InChIKey of ethyl 2-methyl-2-[[(2R)-oxan-2-yl]methylsulfanyl]propanoate?
The InChIKey is BMCLPHYQBSTDSO-SNVBAGLBSA-N. The full InChI is InChI=1S/C12H22O3S/c1-4-14-11(13)12(2,3)16-9-10-7-5-6-8-15-10/h10H,4-9H2,1-3H3/t10-/m1/s1.
What are the key properties of ethyl 2-methyl-2-[[(2R)-oxan-2-yl]methylsulfanyl]propanoate?
ethyl 2-methyl-2-[[(2R)-oxan-2-yl]methylsulfanyl]propanoate has a molecular weight of 246.37 g/mol, XLogP of 2.63, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-methyl-2-[[(2R)-oxan-2-yl]methylsulfanyl]propanoate is sourced from PubChem (CID 67123015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).