2-phenoxathiin-2-ylacetic acid

C14H10O3S — CID 620997

IUPAC2-phenoxathiin-2-ylacetic acid
SMILESO=C(O)Cc1ccc2c(c1)Sc1ccccc1O2
InChIInChI=1S/C14H10O3S/c15-14(16)8-9-5-6-11-13(7-9)18-12-4-2-1-3-10(12)17-11/h1-7H,8H2,(H,15,16)
InChIKeyGXNPLNNLRVWRHS-UHFFFAOYSA-N
MW258.30 g/mol
LogP3.57
Rot. Bonds2

About 2-phenoxathiin-2-ylacetic acid

2-phenoxathiin-2-ylacetic acid (PubChem CID 620997) has the molecular formula C14H10O3S and a molecular weight of 258.30 g/mol. Its IUPAC name is 2-phenoxathiin-2-ylacetic acid.

Molecular Properties

Compound Name2-phenoxathiin-2-ylacetic acid
PubChem CID620997
Molecular FormulaC14H10O3S
Molecular Weight258.30 g/mol
Exact Mass258.04
IUPAC Name2-phenoxathiin-2-ylacetic acid
SMILESO=C(O)Cc1ccc2c(c1)Sc1ccccc1O2
InChIInChI=1S/C14H10O3S/c15-14(16)8-9-5-6-11-13(7-9)18-12-4-2-1-3-10(12)17-11/h1-7H,8H2,(H,15,16)
InChIKeyGXNPLNNLRVWRHS-UHFFFAOYSA-N
XLogP3.57
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.30
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-phenoxathiin-2-ylacetic acid?
The IUPAC name of 2-phenoxathiin-2-ylacetic acid (CID 620997) is 2-phenoxathiin-2-ylacetic acid.
What is the SMILES notation for 2-phenoxathiin-2-ylacetic acid?
The canonical SMILES for 2-phenoxathiin-2-ylacetic acid is O=C(O)Cc1ccc2c(c1)Sc1ccccc1O2.
What is the InChIKey of 2-phenoxathiin-2-ylacetic acid?
The InChIKey is GXNPLNNLRVWRHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10O3S/c15-14(16)8-9-5-6-11-13(7-9)18-12-4-2-1-3-10(12)17-11/h1-7H,8H2,(H,15,16).
What are the key properties of 2-phenoxathiin-2-ylacetic acid?
2-phenoxathiin-2-ylacetic acid has a molecular weight of 258.30 g/mol, XLogP of 3.57, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenoxathiin-2-ylacetic acid is sourced from PubChem (CID 620997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).