2-(oxan-4-ylsulfanyl)benzoic acid

C12H14O3S — CID 62995870

IUPAC2-(oxan-4-ylsulfanyl)benzoic acid
SMILESO=C(O)c1ccccc1SC1CCOCC1
InChIInChI=1S/C12H14O3S/c13-12(14)10-3-1-2-4-11(10)16-9-5-7-15-8-6-9/h1-4,9H,5-8H2,(H,13,14)
InChIKeyDOBGNUZZHZNREW-UHFFFAOYSA-N
MW238.31 g/mol
LogP2.66
Rot. Bonds3

About 2-(oxan-4-ylsulfanyl)benzoic acid

2-(oxan-4-ylsulfanyl)benzoic acid (PubChem CID 62995870) has the molecular formula C12H14O3S and a molecular weight of 238.31 g/mol. Its IUPAC name is 2-(oxan-4-ylsulfanyl)benzoic acid.

Molecular Properties

Compound Name2-(oxan-4-ylsulfanyl)benzoic acid
PubChem CID62995870
Molecular FormulaC12H14O3S
Molecular Weight238.31 g/mol
Exact Mass238.07
IUPAC Name2-(oxan-4-ylsulfanyl)benzoic acid
SMILESO=C(O)c1ccccc1SC1CCOCC1
InChIInChI=1S/C12H14O3S/c13-12(14)10-3-1-2-4-11(10)16-9-5-7-15-8-6-9/h1-4,9H,5-8H2,(H,13,14)
InChIKeyDOBGNUZZHZNREW-UHFFFAOYSA-N
XLogP2.66
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.31
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(oxan-4-ylsulfanyl)benzoic acid?
The IUPAC name of 2-(oxan-4-ylsulfanyl)benzoic acid (CID 62995870) is 2-(oxan-4-ylsulfanyl)benzoic acid.
What is the SMILES notation for 2-(oxan-4-ylsulfanyl)benzoic acid?
The canonical SMILES for 2-(oxan-4-ylsulfanyl)benzoic acid is O=C(O)c1ccccc1SC1CCOCC1.
What is the InChIKey of 2-(oxan-4-ylsulfanyl)benzoic acid?
The InChIKey is DOBGNUZZHZNREW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14O3S/c13-12(14)10-3-1-2-4-11(10)16-9-5-7-15-8-6-9/h1-4,9H,5-8H2,(H,13,14).
What are the key properties of 2-(oxan-4-ylsulfanyl)benzoic acid?
2-(oxan-4-ylsulfanyl)benzoic acid has a molecular weight of 238.31 g/mol, XLogP of 2.66, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(oxan-4-ylsulfanyl)benzoic acid is sourced from PubChem (CID 62995870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).