2-thioxanthen-9-ylideneacetic acid

C15H10O2S — CID 66958680

IUPAC2-thioxanthen-9-ylideneacetic acid
SMILESO=C(O)C=C1c2ccccc2Sc2ccccc21
InChIInChI=1S/C15H10O2S/c16-15(17)9-12-10-5-1-3-7-13(10)18-14-8-4-2-6-11(12)14/h1-9H,(H,16,17)
InChIKeyHDVCFDUNWUVPGW-UHFFFAOYSA-N
MW254.31 g/mol
LogP3.67
Rot. Bonds1

About 2-thioxanthen-9-ylideneacetic acid

2-thioxanthen-9-ylideneacetic acid (PubChem CID 66958680) has the molecular formula C15H10O2S and a molecular weight of 254.31 g/mol. Its IUPAC name is 2-thioxanthen-9-ylideneacetic acid.

Molecular Properties

Compound Name2-thioxanthen-9-ylideneacetic acid
PubChem CID66958680
Molecular FormulaC15H10O2S
Molecular Weight254.31 g/mol
Exact Mass254.04
IUPAC Name2-thioxanthen-9-ylideneacetic acid
SMILESO=C(O)C=C1c2ccccc2Sc2ccccc21
InChIInChI=1S/C15H10O2S/c16-15(17)9-12-10-5-1-3-7-13(10)18-14-8-4-2-6-11(12)14/h1-9H,(H,16,17)
InChIKeyHDVCFDUNWUVPGW-UHFFFAOYSA-N
XLogP3.67
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.31
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'styrene_B(8)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-thioxanthen-9-ylideneacetic acid?
The IUPAC name of 2-thioxanthen-9-ylideneacetic acid (CID 66958680) is 2-thioxanthen-9-ylideneacetic acid.
What is the SMILES notation for 2-thioxanthen-9-ylideneacetic acid?
The canonical SMILES for 2-thioxanthen-9-ylideneacetic acid is O=C(O)C=C1c2ccccc2Sc2ccccc21.
What is the InChIKey of 2-thioxanthen-9-ylideneacetic acid?
The InChIKey is HDVCFDUNWUVPGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10O2S/c16-15(17)9-12-10-5-1-3-7-13(10)18-14-8-4-2-6-11(12)14/h1-9H,(H,16,17).
What are the key properties of 2-thioxanthen-9-ylideneacetic acid?
2-thioxanthen-9-ylideneacetic acid has a molecular weight of 254.31 g/mol, XLogP of 3.67, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-thioxanthen-9-ylideneacetic acid is sourced from PubChem (CID 66958680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).