ethyl 2-(3-hydroxy-2-methylthian-3-yl)-2-methylpropanoate

C12H22O3S — CID 79952464

IUPACethyl 2-(3-hydroxy-2-methylthian-3-yl)-2-methylpropanoate
SMILESCCOC(=O)C(C)(C)C1(O)CCCSC1C
InChIInChI=1S/C12H22O3S/c1-5-15-10(13)11(3,4)12(14)7-6-8-16-9(12)2/h9,14H,5-8H2,1-4H3
InChIKeyXLVGJBPZMYNUEJ-UHFFFAOYSA-N
MW246.37 g/mol
LogP2.22
Rot. Bonds3

About ethyl 2-(3-hydroxy-2-methylthian-3-yl)-2-methylpropanoate

ethyl 2-(3-hydroxy-2-methylthian-3-yl)-2-methylpropanoate (PubChem CID 79952464) has the molecular formula C12H22O3S and a molecular weight of 246.37 g/mol. Its IUPAC name is ethyl 2-(3-hydroxy-2-methylthian-3-yl)-2-methylpropanoate.

Molecular Properties

Compound Nameethyl 2-(3-hydroxy-2-methylthian-3-yl)-2-methylpropanoate
PubChem CID79952464
Molecular FormulaC12H22O3S
Molecular Weight246.37 g/mol
Exact Mass246.13
IUPAC Nameethyl 2-(3-hydroxy-2-methylthian-3-yl)-2-methylpropanoate
SMILESCCOC(=O)C(C)(C)C1(O)CCCSC1C
InChIInChI=1S/C12H22O3S/c1-5-15-10(13)11(3,4)12(14)7-6-8-16-9(12)2/h9,14H,5-8H2,1-4H3
InChIKeyXLVGJBPZMYNUEJ-UHFFFAOYSA-N
XLogP2.22
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.37
LogP ≤ 52.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-(3-hydroxy-2-methylthian-3-yl)-2-methylpropanoate?
The IUPAC name of ethyl 2-(3-hydroxy-2-methylthian-3-yl)-2-methylpropanoate (CID 79952464) is ethyl 2-(3-hydroxy-2-methylthian-3-yl)-2-methylpropanoate.
What is the SMILES notation for ethyl 2-(3-hydroxy-2-methylthian-3-yl)-2-methylpropanoate?
The canonical SMILES for ethyl 2-(3-hydroxy-2-methylthian-3-yl)-2-methylpropanoate is CCOC(=O)C(C)(C)C1(O)CCCSC1C.
What is the InChIKey of ethyl 2-(3-hydroxy-2-methylthian-3-yl)-2-methylpropanoate?
The InChIKey is XLVGJBPZMYNUEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22O3S/c1-5-15-10(13)11(3,4)12(14)7-6-8-16-9(12)2/h9,14H,5-8H2,1-4H3.
What are the key properties of ethyl 2-(3-hydroxy-2-methylthian-3-yl)-2-methylpropanoate?
ethyl 2-(3-hydroxy-2-methylthian-3-yl)-2-methylpropanoate has a molecular weight of 246.37 g/mol, XLogP of 2.22, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(3-hydroxy-2-methylthian-3-yl)-2-methylpropanoate is sourced from PubChem (CID 79952464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).