2-(1,3-benzoxathiol-5-yl)propanoic acid

C10H10O3S — CID 117300420

IUPAC2-(1,3-benzoxathiol-5-yl)propanoic acid
SMILESCC(C(=O)O)c1ccc2c(c1)SCO2
InChIInChI=1S/C10H10O3S/c1-6(10(11)12)7-2-3-8-9(4-7)14-5-13-8/h2-4,6H,5H2,1H3,(H,11,12)
InChIKeyBKOJAVAPKFEOPS-UHFFFAOYSA-N
MW210.25 g/mol
LogP2.32
Rot. Bonds2

About 2-(1,3-benzoxathiol-5-yl)propanoic acid

2-(1,3-benzoxathiol-5-yl)propanoic acid (PubChem CID 117300420) has the molecular formula C10H10O3S and a molecular weight of 210.25 g/mol. Its IUPAC name is 2-(1,3-benzoxathiol-5-yl)propanoic acid.

Molecular Properties

Compound Name2-(1,3-benzoxathiol-5-yl)propanoic acid
PubChem CID117300420
Molecular FormulaC10H10O3S
Molecular Weight210.25 g/mol
Exact Mass210.04
IUPAC Name2-(1,3-benzoxathiol-5-yl)propanoic acid
SMILESCC(C(=O)O)c1ccc2c(c1)SCO2
InChIInChI=1S/C10H10O3S/c1-6(10(11)12)7-2-3-8-9(4-7)14-5-13-8/h2-4,6H,5H2,1H3,(H,11,12)
InChIKeyBKOJAVAPKFEOPS-UHFFFAOYSA-N
XLogP2.32
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.25
LogP ≤ 52.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

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2-(3,4-dihydro-2H-1,4-benzothiazin-7-yl)propanoic acid
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2-[4-(1-carboxyethyl)phenyl]propanoic acid
CID 601009
sodium;6-(3-oxobutan-2-yl)-4H-chromen-3-one;2-(3-oxo-4H-chromen-6-yl)propanoic acid;hydroxide
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2-(2,2-dimethyl-1,3-benzoxathiol-6-yl)propanoic acid
CID 117349379
2-(3,4-dihydroxyphenyl)propanoic acid
CID 20848968
1-(1,3-benzoxathiol-5-yl)cyclohexane-1-carboxylic acid
CID 117415520
2-[4-chloro-3-(dimethylamino)phenyl]propanoic acid
CID 115113110
6-(3-oxobutan-2-yl)-4H-chromen-3-one
CID 58541020
2-[4-(2,3-dihydro-1,4-dioxin-5-yl)phenyl]propanoic acid
CID 166350609
2-(2-tert-butyl-4-oxo-2,3-dihydrochromen-6-yl)propanoic acid
CID 12769816
2-(6-acetylnaphthalen-2-yl)propanoic acid;azane
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Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzoxathiol-5-yl)propanoic acid?
The IUPAC name of 2-(1,3-benzoxathiol-5-yl)propanoic acid (CID 117300420) is 2-(1,3-benzoxathiol-5-yl)propanoic acid.
What is the SMILES notation for 2-(1,3-benzoxathiol-5-yl)propanoic acid?
The canonical SMILES for 2-(1,3-benzoxathiol-5-yl)propanoic acid is CC(C(=O)O)c1ccc2c(c1)SCO2.
What is the InChIKey of 2-(1,3-benzoxathiol-5-yl)propanoic acid?
The InChIKey is BKOJAVAPKFEOPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10O3S/c1-6(10(11)12)7-2-3-8-9(4-7)14-5-13-8/h2-4,6H,5H2,1H3,(H,11,12).
What are the key properties of 2-(1,3-benzoxathiol-5-yl)propanoic acid?
2-(1,3-benzoxathiol-5-yl)propanoic acid has a molecular weight of 210.25 g/mol, XLogP of 2.32, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzoxathiol-5-yl)propanoic acid is sourced from PubChem (CID 117300420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).