3-[4-(thietan-3-yl)phenyl]propanoic acid

C12H14O2S — CID 83838903

IUPAC3-[4-(thietan-3-yl)phenyl]propanoic acid
SMILESO=C(O)CCc1ccc(C2CSC2)cc1
InChIInChI=1S/C12H14O2S/c13-12(14)6-3-9-1-4-10(5-2-9)11-7-15-8-11/h1-2,4-5,11H,3,6-8H2,(H,13,14)
InChIKeyKZEWPVHTMZZIDD-UHFFFAOYSA-N
MW222.31 g/mol
LogP2.53
Rot. Bonds4

About 3-[4-(thietan-3-yl)phenyl]propanoic acid

3-[4-(thietan-3-yl)phenyl]propanoic acid (PubChem CID 83838903) has the molecular formula C12H14O2S and a molecular weight of 222.31 g/mol. Its IUPAC name is 3-[4-(thietan-3-yl)phenyl]propanoic acid.

Molecular Properties

Compound Name3-[4-(thietan-3-yl)phenyl]propanoic acid
PubChem CID83838903
Molecular FormulaC12H14O2S
Molecular Weight222.31 g/mol
Exact Mass222.07
IUPAC Name3-[4-(thietan-3-yl)phenyl]propanoic acid
SMILESO=C(O)CCc1ccc(C2CSC2)cc1
InChIInChI=1S/C12H14O2S/c13-12(14)6-3-9-1-4-10(5-2-9)11-7-15-8-11/h1-2,4-5,11H,3,6-8H2,(H,13,14)
InChIKeyKZEWPVHTMZZIDD-UHFFFAOYSA-N
XLogP2.53
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.31
LogP ≤ 52.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-[4-(thian-4-yl)phenyl]propanoic acid
CID 117379775
3-(4-piperidin-3-ylphenyl)propanoic acid
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4-(2-carboxyethyl)phenolate
CID 101364536
4-(4-cyclohexylphenyl)butanoic acid
CID 3041568
3-[4-(2-phenylethyl)phenyl]propanoic acid
CID 54586982
3-[4-[(cyclopropylamino)methyl]phenyl]propanoic acid;hydrochloride
CID 164606797
3-(4-hydroxyphenyl)propanoic acid;methane
CID 70425679
3-[4-(methylaminomethyl)phenyl]propanoic acid
CID 138583919
1-[4-(thietan-3-yl)phenyl]propan-2-amine
CID 117296864
lanthanum;3-phenylpropanoic acid
CID 174887955
3-[3-chloro-4-(thietan-3-yloxy)phenyl]propanoic acid
CID 117434667
3-[3-(thian-4-yl)phenyl]propanoic acid
CID 117379776

Frequently Asked Questions

What is the IUPAC name of 3-[4-(thietan-3-yl)phenyl]propanoic acid?
The IUPAC name of 3-[4-(thietan-3-yl)phenyl]propanoic acid (CID 83838903) is 3-[4-(thietan-3-yl)phenyl]propanoic acid.
What is the SMILES notation for 3-[4-(thietan-3-yl)phenyl]propanoic acid?
The canonical SMILES for 3-[4-(thietan-3-yl)phenyl]propanoic acid is O=C(O)CCc1ccc(C2CSC2)cc1.
What is the InChIKey of 3-[4-(thietan-3-yl)phenyl]propanoic acid?
The InChIKey is KZEWPVHTMZZIDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14O2S/c13-12(14)6-3-9-1-4-10(5-2-9)11-7-15-8-11/h1-2,4-5,11H,3,6-8H2,(H,13,14).
What are the key properties of 3-[4-(thietan-3-yl)phenyl]propanoic acid?
3-[4-(thietan-3-yl)phenyl]propanoic acid has a molecular weight of 222.31 g/mol, XLogP of 2.53, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(thietan-3-yl)phenyl]propanoic acid is sourced from PubChem (CID 83838903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).