ethyl 2-[hydroxy(thiolan-3-yl)methyl]-3-methylbutanoate

C12H22O3S — CID 107133579

IUPACethyl 2-[hydroxy(thiolan-3-yl)methyl]-3-methylbutanoate
SMILESCCOC(=O)C(C(C)C)C(O)C1CCSC1
InChIInChI=1S/C12H22O3S/c1-4-15-12(14)10(8(2)3)11(13)9-5-6-16-7-9/h8-11,13H,4-7H2,1-3H3
InChIKeyXEEGYDXIIPHDLN-UHFFFAOYSA-N
MW246.37 g/mol
LogP1.94
Rot. Bonds5

About ethyl 2-[hydroxy(thiolan-3-yl)methyl]-3-methylbutanoate

ethyl 2-[hydroxy(thiolan-3-yl)methyl]-3-methylbutanoate (PubChem CID 107133579) has the molecular formula C12H22O3S and a molecular weight of 246.37 g/mol. Its IUPAC name is ethyl 2-[hydroxy(thiolan-3-yl)methyl]-3-methylbutanoate.

Molecular Properties

Compound Nameethyl 2-[hydroxy(thiolan-3-yl)methyl]-3-methylbutanoate
PubChem CID107133579
Molecular FormulaC12H22O3S
Molecular Weight246.37 g/mol
Exact Mass246.13
IUPAC Nameethyl 2-[hydroxy(thiolan-3-yl)methyl]-3-methylbutanoate
SMILESCCOC(=O)C(C(C)C)C(O)C1CCSC1
InChIInChI=1S/C12H22O3S/c1-4-15-12(14)10(8(2)3)11(13)9-5-6-16-7-9/h8-11,13H,4-7H2,1-3H3
InChIKeyXEEGYDXIIPHDLN-UHFFFAOYSA-N
XLogP1.94
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.37
LogP ≤ 51.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 2-[cyclopropyl(hydroxy)methyl]-3-methylbutanoate
CID 62398594
methyl 4-hydroxy-3-methyl-4-(thiolan-3-yl)butanoate
CID 107133426
4-hydroxy-3-methyl-4-(thiolan-3-yl)butanoic acid
CID 107133425
ethyl 3-(diethylamino)-3-(thiolan-3-yl)propanoate
CID 107133637
methyl 2-(thiolan-3-yl)propanoate
CID 176838406
ethyl 2-[2-(dimethylamino)ethylamino]-2-(thiolan-3-yl)acetate
CID 107133046
2-ethoxy-2-(thiolan-3-yl)acetic acid
CID 107133941
methyl 3-(thiolan-3-yl)butanoate
CID 176838272
ethyl 2-(thiolan-3-ylmethylamino)propanoate
CID 107131969
ethyl (2S)-2-[3-(thiolan-3-yloxy)propoxy]propanoate
CID 163598145
ethyl (2S)-2-amino-3,3-dicyclopropylpropanoate
CID 166888475
ethyl 3-cyclopropylbutanoate
CID 47078610

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[hydroxy(thiolan-3-yl)methyl]-3-methylbutanoate?
The IUPAC name of ethyl 2-[hydroxy(thiolan-3-yl)methyl]-3-methylbutanoate (CID 107133579) is ethyl 2-[hydroxy(thiolan-3-yl)methyl]-3-methylbutanoate.
What is the SMILES notation for ethyl 2-[hydroxy(thiolan-3-yl)methyl]-3-methylbutanoate?
The canonical SMILES for ethyl 2-[hydroxy(thiolan-3-yl)methyl]-3-methylbutanoate is CCOC(=O)C(C(C)C)C(O)C1CCSC1.
What is the InChIKey of ethyl 2-[hydroxy(thiolan-3-yl)methyl]-3-methylbutanoate?
The InChIKey is XEEGYDXIIPHDLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22O3S/c1-4-15-12(14)10(8(2)3)11(13)9-5-6-16-7-9/h8-11,13H,4-7H2,1-3H3.
What are the key properties of ethyl 2-[hydroxy(thiolan-3-yl)methyl]-3-methylbutanoate?
ethyl 2-[hydroxy(thiolan-3-yl)methyl]-3-methylbutanoate has a molecular weight of 246.37 g/mol, XLogP of 1.94, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[hydroxy(thiolan-3-yl)methyl]-3-methylbutanoate is sourced from PubChem (CID 107133579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).