2-(2,2-dimethyl-1,3-benzoxathiol-6-yl)propanoic acid

C12H14O3S — CID 117349379

IUPAC2-(2,2-dimethyl-1,3-benzoxathiol-6-yl)propanoic acid
SMILESCC(C(=O)O)c1ccc2c(c1)OC(C)(C)S2
InChIInChI=1S/C12H14O3S/c1-7(11(13)14)8-4-5-10-9(6-8)15-12(2,3)16-10/h4-7H,1-3H3,(H,13,14)
InChIKeyURQPDMUIAKHQRB-UHFFFAOYSA-N
MW238.31 g/mol
LogP3.10
Rot. Bonds2

About 2-(2,2-dimethyl-1,3-benzoxathiol-6-yl)propanoic acid

2-(2,2-dimethyl-1,3-benzoxathiol-6-yl)propanoic acid (PubChem CID 117349379) has the molecular formula C12H14O3S and a molecular weight of 238.31 g/mol. Its IUPAC name is 2-(2,2-dimethyl-1,3-benzoxathiol-6-yl)propanoic acid.

Molecular Properties

Compound Name2-(2,2-dimethyl-1,3-benzoxathiol-6-yl)propanoic acid
PubChem CID117349379
Molecular FormulaC12H14O3S
Molecular Weight238.31 g/mol
Exact Mass238.07
IUPAC Name2-(2,2-dimethyl-1,3-benzoxathiol-6-yl)propanoic acid
SMILESCC(C(=O)O)c1ccc2c(c1)OC(C)(C)S2
InChIInChI=1S/C12H14O3S/c1-7(11(13)14)8-4-5-10-9(6-8)15-12(2,3)16-10/h4-7H,1-3H3,(H,13,14)
InChIKeyURQPDMUIAKHQRB-UHFFFAOYSA-N
XLogP3.10
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.31
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(2,2-dimethyl-1,3-benzoxathiol-6-yl)propanoic acid?
The IUPAC name of 2-(2,2-dimethyl-1,3-benzoxathiol-6-yl)propanoic acid (CID 117349379) is 2-(2,2-dimethyl-1,3-benzoxathiol-6-yl)propanoic acid.
What is the SMILES notation for 2-(2,2-dimethyl-1,3-benzoxathiol-6-yl)propanoic acid?
The canonical SMILES for 2-(2,2-dimethyl-1,3-benzoxathiol-6-yl)propanoic acid is CC(C(=O)O)c1ccc2c(c1)OC(C)(C)S2.
What is the InChIKey of 2-(2,2-dimethyl-1,3-benzoxathiol-6-yl)propanoic acid?
The InChIKey is URQPDMUIAKHQRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14O3S/c1-7(11(13)14)8-4-5-10-9(6-8)15-12(2,3)16-10/h4-7H,1-3H3,(H,13,14).
What are the key properties of 2-(2,2-dimethyl-1,3-benzoxathiol-6-yl)propanoic acid?
2-(2,2-dimethyl-1,3-benzoxathiol-6-yl)propanoic acid has a molecular weight of 238.31 g/mol, XLogP of 3.10, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,2-dimethyl-1,3-benzoxathiol-6-yl)propanoic acid is sourced from PubChem (CID 117349379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).