methyl 2-(2-methyl-1,3-benzoxathiol-2-yl)propanoate

C12H14O3S — CID 15154819

IUPACmethyl 2-(2-methyl-1,3-benzoxathiol-2-yl)propanoate
SMILESCOC(=O)C(C)C1(C)Oc2ccccc2S1
InChIInChI=1S/C12H14O3S/c1-8(11(13)14-3)12(2)15-9-6-4-5-7-10(9)16-12/h4-8H,1-3H3
InChIKeyVSGMRTPEGWBIRM-UHFFFAOYSA-N
MW238.31 g/mol
LogP2.70
Rot. Bonds2

About methyl 2-(2-methyl-1,3-benzoxathiol-2-yl)propanoate

methyl 2-(2-methyl-1,3-benzoxathiol-2-yl)propanoate (PubChem CID 15154819) has the molecular formula C12H14O3S and a molecular weight of 238.31 g/mol. Its IUPAC name is methyl 2-(2-methyl-1,3-benzoxathiol-2-yl)propanoate.

Molecular Properties

Compound Namemethyl 2-(2-methyl-1,3-benzoxathiol-2-yl)propanoate
PubChem CID15154819
Molecular FormulaC12H14O3S
Molecular Weight238.31 g/mol
Exact Mass238.07
IUPAC Namemethyl 2-(2-methyl-1,3-benzoxathiol-2-yl)propanoate
SMILESCOC(=O)C(C)C1(C)Oc2ccccc2S1
InChIInChI=1S/C12H14O3S/c1-8(11(13)14-3)12(2)15-9-6-4-5-7-10(9)16-12/h4-8H,1-3H3
InChIKeyVSGMRTPEGWBIRM-UHFFFAOYSA-N
XLogP2.70
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.31
LogP ≤ 52.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 2-(2-methyl-1,3-benzoxathiol-2-yl)propanoate?
The IUPAC name of methyl 2-(2-methyl-1,3-benzoxathiol-2-yl)propanoate (CID 15154819) is methyl 2-(2-methyl-1,3-benzoxathiol-2-yl)propanoate.
What is the SMILES notation for methyl 2-(2-methyl-1,3-benzoxathiol-2-yl)propanoate?
The canonical SMILES for methyl 2-(2-methyl-1,3-benzoxathiol-2-yl)propanoate is COC(=O)C(C)C1(C)Oc2ccccc2S1.
What is the InChIKey of methyl 2-(2-methyl-1,3-benzoxathiol-2-yl)propanoate?
The InChIKey is VSGMRTPEGWBIRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14O3S/c1-8(11(13)14-3)12(2)15-9-6-4-5-7-10(9)16-12/h4-8H,1-3H3.
What are the key properties of methyl 2-(2-methyl-1,3-benzoxathiol-2-yl)propanoate?
methyl 2-(2-methyl-1,3-benzoxathiol-2-yl)propanoate has a molecular weight of 238.31 g/mol, XLogP of 2.70, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(2-methyl-1,3-benzoxathiol-2-yl)propanoate is sourced from PubChem (CID 15154819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).