3-[hydroxy(thian-4-yl)methyl]benzoic acid

C13H16O3S — CID 90036409

IUPAC3-[hydroxy(thian-4-yl)methyl]benzoic acid
SMILESO=C(O)c1cccc(C(O)C2CCSCC2)c1
InChIInChI=1S/C13H16O3S/c14-12(9-4-6-17-7-5-9)10-2-1-3-11(8-10)13(15)16/h1-3,8-9,12,14H,4-7H2,(H,15,16)
InChIKeyGVUPUHSJVZWCGG-UHFFFAOYSA-N
MW252.33 g/mol
LogP2.56
Rot. Bonds3

About 3-[hydroxy(thian-4-yl)methyl]benzoic acid

3-[hydroxy(thian-4-yl)methyl]benzoic acid (PubChem CID 90036409) has the molecular formula C13H16O3S and a molecular weight of 252.33 g/mol. Its IUPAC name is 3-[hydroxy(thian-4-yl)methyl]benzoic acid.

Molecular Properties

Compound Name3-[hydroxy(thian-4-yl)methyl]benzoic acid
PubChem CID90036409
Molecular FormulaC13H16O3S
Molecular Weight252.33 g/mol
Exact Mass252.08
IUPAC Name3-[hydroxy(thian-4-yl)methyl]benzoic acid
SMILESO=C(O)c1cccc(C(O)C2CCSCC2)c1
InChIInChI=1S/C13H16O3S/c14-12(9-4-6-17-7-5-9)10-2-1-3-11(8-10)13(15)16/h1-3,8-9,12,14H,4-7H2,(H,15,16)
InChIKeyGVUPUHSJVZWCGG-UHFFFAOYSA-N
XLogP2.56
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.33
LogP ≤ 52.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[hydroxy(thian-4-yl)methyl]benzoic acid?
The IUPAC name of 3-[hydroxy(thian-4-yl)methyl]benzoic acid (CID 90036409) is 3-[hydroxy(thian-4-yl)methyl]benzoic acid.
What is the SMILES notation for 3-[hydroxy(thian-4-yl)methyl]benzoic acid?
The canonical SMILES for 3-[hydroxy(thian-4-yl)methyl]benzoic acid is O=C(O)c1cccc(C(O)C2CCSCC2)c1.
What is the InChIKey of 3-[hydroxy(thian-4-yl)methyl]benzoic acid?
The InChIKey is GVUPUHSJVZWCGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16O3S/c14-12(9-4-6-17-7-5-9)10-2-1-3-11(8-10)13(15)16/h1-3,8-9,12,14H,4-7H2,(H,15,16).
What are the key properties of 3-[hydroxy(thian-4-yl)methyl]benzoic acid?
3-[hydroxy(thian-4-yl)methyl]benzoic acid has a molecular weight of 252.33 g/mol, XLogP of 2.56, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[hydroxy(thian-4-yl)methyl]benzoic acid is sourced from PubChem (CID 90036409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).