3-[3-(oxan-4-yl)phenyl]sulfanylpropanoic acid

C14H18O3S — CID 91261408

IUPAC3-[3-(oxan-4-yl)phenyl]sulfanylpropanoic acid
SMILESO=C(O)CCSc1cccc(C2CCOCC2)c1
InChIInChI=1S/C14H18O3S/c15-14(16)6-9-18-13-3-1-2-12(10-13)11-4-7-17-8-5-11/h1-3,10-11H,4-9H2,(H,15,16)
InChIKeyRJHNMCDGLHZOMT-UHFFFAOYSA-N
MW266.36 g/mol
LogP3.15
Rot. Bonds5

About 3-[3-(oxan-4-yl)phenyl]sulfanylpropanoic acid

3-[3-(oxan-4-yl)phenyl]sulfanylpropanoic acid (PubChem CID 91261408) has the molecular formula C14H18O3S and a molecular weight of 266.36 g/mol. Its IUPAC name is 3-[3-(oxan-4-yl)phenyl]sulfanylpropanoic acid.

Molecular Properties

Compound Name3-[3-(oxan-4-yl)phenyl]sulfanylpropanoic acid
PubChem CID91261408
Molecular FormulaC14H18O3S
Molecular Weight266.36 g/mol
Exact Mass266.10
IUPAC Name3-[3-(oxan-4-yl)phenyl]sulfanylpropanoic acid
SMILESO=C(O)CCSc1cccc(C2CCOCC2)c1
InChIInChI=1S/C14H18O3S/c15-14(16)6-9-18-13-3-1-2-12(10-13)11-4-7-17-8-5-11/h1-3,10-11H,4-9H2,(H,15,16)
InChIKeyRJHNMCDGLHZOMT-UHFFFAOYSA-N
XLogP3.15
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.36
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[3-(oxan-4-yl)phenyl]sulfanylpropanoic acid?
The IUPAC name of 3-[3-(oxan-4-yl)phenyl]sulfanylpropanoic acid (CID 91261408) is 3-[3-(oxan-4-yl)phenyl]sulfanylpropanoic acid.
What is the SMILES notation for 3-[3-(oxan-4-yl)phenyl]sulfanylpropanoic acid?
The canonical SMILES for 3-[3-(oxan-4-yl)phenyl]sulfanylpropanoic acid is O=C(O)CCSc1cccc(C2CCOCC2)c1.
What is the InChIKey of 3-[3-(oxan-4-yl)phenyl]sulfanylpropanoic acid?
The InChIKey is RJHNMCDGLHZOMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18O3S/c15-14(16)6-9-18-13-3-1-2-12(10-13)11-4-7-17-8-5-11/h1-3,10-11H,4-9H2,(H,15,16).
What are the key properties of 3-[3-(oxan-4-yl)phenyl]sulfanylpropanoic acid?
3-[3-(oxan-4-yl)phenyl]sulfanylpropanoic acid has a molecular weight of 266.36 g/mol, XLogP of 3.15, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(oxan-4-yl)phenyl]sulfanylpropanoic acid is sourced from PubChem (CID 91261408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).