2-(9H-thioxanthen-2-yloxy)acetic acid

C15H12O3S — CID 174842344

IUPAC2-(9H-thioxanthen-2-yloxy)acetic acid
SMILESO=C(O)COc1ccc2c(c1)Cc1ccccc1S2
InChIInChI=1S/C15H12O3S/c16-15(17)9-18-12-5-6-14-11(8-12)7-10-3-1-2-4-13(10)19-14/h1-6,8H,7,9H2,(H,16,17)
InChIKeyPNIQMCRMKKSYMT-UHFFFAOYSA-N
MW272.33 g/mol
LogP3.21
Rot. Bonds3

About 2-(9H-thioxanthen-2-yloxy)acetic acid

2-(9H-thioxanthen-2-yloxy)acetic acid (PubChem CID 174842344) has the molecular formula C15H12O3S and a molecular weight of 272.33 g/mol. Its IUPAC name is 2-(9H-thioxanthen-2-yloxy)acetic acid.

Molecular Properties

Compound Name2-(9H-thioxanthen-2-yloxy)acetic acid
PubChem CID174842344
Molecular FormulaC15H12O3S
Molecular Weight272.33 g/mol
Exact Mass272.05
IUPAC Name2-(9H-thioxanthen-2-yloxy)acetic acid
SMILESO=C(O)COc1ccc2c(c1)Cc1ccccc1S2
InChIInChI=1S/C15H12O3S/c16-15(17)9-18-12-5-6-14-11(8-12)7-10-3-1-2-4-13(10)19-14/h1-6,8H,7,9H2,(H,16,17)
InChIKeyPNIQMCRMKKSYMT-UHFFFAOYSA-N
XLogP3.21
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.33
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(9H-thioxanthen-2-yloxy)acetic acid?
The IUPAC name of 2-(9H-thioxanthen-2-yloxy)acetic acid (CID 174842344) is 2-(9H-thioxanthen-2-yloxy)acetic acid.
What is the SMILES notation for 2-(9H-thioxanthen-2-yloxy)acetic acid?
The canonical SMILES for 2-(9H-thioxanthen-2-yloxy)acetic acid is O=C(O)COc1ccc2c(c1)Cc1ccccc1S2.
What is the InChIKey of 2-(9H-thioxanthen-2-yloxy)acetic acid?
The InChIKey is PNIQMCRMKKSYMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12O3S/c16-15(17)9-18-12-5-6-14-11(8-12)7-10-3-1-2-4-13(10)19-14/h1-6,8H,7,9H2,(H,16,17).
What are the key properties of 2-(9H-thioxanthen-2-yloxy)acetic acid?
2-(9H-thioxanthen-2-yloxy)acetic acid has a molecular weight of 272.33 g/mol, XLogP of 3.21, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(9H-thioxanthen-2-yloxy)acetic acid is sourced from PubChem (CID 174842344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).