2-(2,3-dihydro-1,4-benzoxathiin-2-yl)acetic acid

C10H10O3S — CID 22756366

IUPAC2-(2,3-dihydro-1,4-benzoxathiin-2-yl)acetic acid
SMILESO=C(O)CC1CSc2ccccc2O1
InChIInChI=1S/C10H10O3S/c11-10(12)5-7-6-14-9-4-2-1-3-8(9)13-7/h1-4,7H,5-6H2,(H,11,12)
InChIKeySCDRFFVQCMNORR-UHFFFAOYSA-N
MW210.25 g/mol
LogP2.01
Rot. Bonds2

About 2-(2,3-dihydro-1,4-benzoxathiin-2-yl)acetic acid

2-(2,3-dihydro-1,4-benzoxathiin-2-yl)acetic acid (PubChem CID 22756366) has the molecular formula C10H10O3S and a molecular weight of 210.25 g/mol. Its IUPAC name is 2-(2,3-dihydro-1,4-benzoxathiin-2-yl)acetic acid.

Molecular Properties

Compound Name2-(2,3-dihydro-1,4-benzoxathiin-2-yl)acetic acid
PubChem CID22756366
Molecular FormulaC10H10O3S
Molecular Weight210.25 g/mol
Exact Mass210.04
IUPAC Name2-(2,3-dihydro-1,4-benzoxathiin-2-yl)acetic acid
SMILESO=C(O)CC1CSc2ccccc2O1
InChIInChI=1S/C10H10O3S/c11-10(12)5-7-6-14-9-4-2-1-3-8(9)13-7/h1-4,7H,5-6H2,(H,11,12)
InChIKeySCDRFFVQCMNORR-UHFFFAOYSA-N
XLogP2.01
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 ≤ 52.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(2,3-dihydro-1,4-benzoxathiin-2-yl)acetic acid?
The IUPAC name of 2-(2,3-dihydro-1,4-benzoxathiin-2-yl)acetic acid (CID 22756366) is 2-(2,3-dihydro-1,4-benzoxathiin-2-yl)acetic acid.
What is the SMILES notation for 2-(2,3-dihydro-1,4-benzoxathiin-2-yl)acetic acid?
The canonical SMILES for 2-(2,3-dihydro-1,4-benzoxathiin-2-yl)acetic acid is O=C(O)CC1CSc2ccccc2O1.
What is the InChIKey of 2-(2,3-dihydro-1,4-benzoxathiin-2-yl)acetic acid?
The InChIKey is SCDRFFVQCMNORR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10O3S/c11-10(12)5-7-6-14-9-4-2-1-3-8(9)13-7/h1-4,7H,5-6H2,(H,11,12).
What are the key properties of 2-(2,3-dihydro-1,4-benzoxathiin-2-yl)acetic acid?
2-(2,3-dihydro-1,4-benzoxathiin-2-yl)acetic acid has a molecular weight of 210.25 g/mol, XLogP of 2.01, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,3-dihydro-1,4-benzoxathiin-2-yl)acetic acid is sourced from PubChem (CID 22756366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).