4-(3-hydroxyphenyl)thiane-3-carboxylic acid

C12H14O3S — CID 84799267

IUPAC4-(3-hydroxyphenyl)thiane-3-carboxylic acid
SMILESO=C(O)C1CSCCC1c1cccc(O)c1
InChIInChI=1S/C12H14O3S/c13-9-3-1-2-8(6-9)10-4-5-16-7-11(10)12(14)15/h1-3,6,10-11,13H,4-5,7H2,(H,14,15)
InChIKeyMYYQLPLENIDYAV-UHFFFAOYSA-N
MW238.31 g/mol
LogP2.31
Rot. Bonds2

About 4-(3-hydroxyphenyl)thiane-3-carboxylic acid

4-(3-hydroxyphenyl)thiane-3-carboxylic acid (PubChem CID 84799267) has the molecular formula C12H14O3S and a molecular weight of 238.31 g/mol. Its IUPAC name is 4-(3-hydroxyphenyl)thiane-3-carboxylic acid.

Molecular Properties

Compound Name4-(3-hydroxyphenyl)thiane-3-carboxylic acid
PubChem CID84799267
Molecular FormulaC12H14O3S
Molecular Weight238.31 g/mol
Exact Mass238.07
IUPAC Name4-(3-hydroxyphenyl)thiane-3-carboxylic acid
SMILESO=C(O)C1CSCCC1c1cccc(O)c1
InChIInChI=1S/C12H14O3S/c13-9-3-1-2-8(6-9)10-4-5-16-7-11(10)12(14)15/h1-3,6,10-11,13H,4-5,7H2,(H,14,15)
InChIKeyMYYQLPLENIDYAV-UHFFFAOYSA-N
XLogP2.31
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.31
LogP ≤ 52.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-(3-hydroxyphenyl)thiane-3-carboxylic acid?
The IUPAC name of 4-(3-hydroxyphenyl)thiane-3-carboxylic acid (CID 84799267) is 4-(3-hydroxyphenyl)thiane-3-carboxylic acid.
What is the SMILES notation for 4-(3-hydroxyphenyl)thiane-3-carboxylic acid?
The canonical SMILES for 4-(3-hydroxyphenyl)thiane-3-carboxylic acid is O=C(O)C1CSCCC1c1cccc(O)c1.
What is the InChIKey of 4-(3-hydroxyphenyl)thiane-3-carboxylic acid?
The InChIKey is MYYQLPLENIDYAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14O3S/c13-9-3-1-2-8(6-9)10-4-5-16-7-11(10)12(14)15/h1-3,6,10-11,13H,4-5,7H2,(H,14,15).
What are the key properties of 4-(3-hydroxyphenyl)thiane-3-carboxylic acid?
4-(3-hydroxyphenyl)thiane-3-carboxylic acid has a molecular weight of 238.31 g/mol, XLogP of 2.31, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-hydroxyphenyl)thiane-3-carboxylic acid is sourced from PubChem (CID 84799267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).