4-phenyl-1H-isothiochromene-3-carboxylic acid

C16H12O2S — CID 19090525

IUPAC4-phenyl-1H-isothiochromene-3-carboxylic acid
SMILESO=C(O)C1=C(c2ccccc2)c2ccccc2CS1
InChIInChI=1S/C16H12O2S/c17-16(18)15-14(11-6-2-1-3-7-11)13-9-5-4-8-12(13)10-19-15/h1-9H,10H2,(H,17,18)
InChIKeyDLJHTZUGCZASFM-UHFFFAOYSA-N
MW268.34 g/mol
LogP3.78
Rot. Bonds2

About 4-phenyl-1H-isothiochromene-3-carboxylic acid

4-phenyl-1H-isothiochromene-3-carboxylic acid (PubChem CID 19090525) has the molecular formula C16H12O2S and a molecular weight of 268.34 g/mol. Its IUPAC name is 4-phenyl-1H-isothiochromene-3-carboxylic acid.

Molecular Properties

Compound Name4-phenyl-1H-isothiochromene-3-carboxylic acid
PubChem CID19090525
Molecular FormulaC16H12O2S
Molecular Weight268.34 g/mol
Exact Mass268.06
IUPAC Name4-phenyl-1H-isothiochromene-3-carboxylic acid
SMILESO=C(O)C1=C(c2ccccc2)c2ccccc2CS1
InChIInChI=1S/C16H12O2S/c17-16(18)15-14(11-6-2-1-3-7-11)13-9-5-4-8-12(13)10-19-15/h1-9H,10H2,(H,17,18)
InChIKeyDLJHTZUGCZASFM-UHFFFAOYSA-N
XLogP3.78
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.34
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-phenyl-1H-isothiochromene-3-carboxylic acid?
The IUPAC name of 4-phenyl-1H-isothiochromene-3-carboxylic acid (CID 19090525) is 4-phenyl-1H-isothiochromene-3-carboxylic acid.
What is the SMILES notation for 4-phenyl-1H-isothiochromene-3-carboxylic acid?
The canonical SMILES for 4-phenyl-1H-isothiochromene-3-carboxylic acid is O=C(O)C1=C(c2ccccc2)c2ccccc2CS1.
What is the InChIKey of 4-phenyl-1H-isothiochromene-3-carboxylic acid?
The InChIKey is DLJHTZUGCZASFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12O2S/c17-16(18)15-14(11-6-2-1-3-7-11)13-9-5-4-8-12(13)10-19-15/h1-9H,10H2,(H,17,18).
What are the key properties of 4-phenyl-1H-isothiochromene-3-carboxylic acid?
4-phenyl-1H-isothiochromene-3-carboxylic acid has a molecular weight of 268.34 g/mol, XLogP of 3.78, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-phenyl-1H-isothiochromene-3-carboxylic acid is sourced from PubChem (CID 19090525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).