3-[3-chloro-4-(thietan-3-yloxy)phenyl]propanoic acid

C12H13ClO3S — CID 117434667

IUPAC3-[3-chloro-4-(thietan-3-yloxy)phenyl]propanoic acid
SMILESO=C(O)CCc1ccc(OC2CSC2)c(Cl)c1
InChIInChI=1S/C12H13ClO3S/c13-10-5-8(2-4-12(14)15)1-3-11(10)16-9-6-17-7-9/h1,3,5,9H,2,4,6-7H2,(H,14,15)
InChIKeyFQWGTHKRZLSVMP-UHFFFAOYSA-N
MW272.75 g/mol
LogP2.85
Rot. Bonds5

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

3-[3-chloro-4-(thietan-3-yloxy)phenyl]propanoic acid (PubChem CID 117434667) has the molecular formula C12H13ClO3S and a molecular weight of 272.75 g/mol. Its IUPAC name is 3-[3-chloro-4-(thietan-3-yloxy)phenyl]propanoic acid.

Molecular Properties

Compound Name3-[3-chloro-4-(thietan-3-yloxy)phenyl]propanoic acid
PubChem CID117434667
Molecular FormulaC12H13ClO3S
Molecular Weight272.75 g/mol
Exact Mass272.03
IUPAC Name3-[3-chloro-4-(thietan-3-yloxy)phenyl]propanoic acid
SMILESO=C(O)CCc1ccc(OC2CSC2)c(Cl)c1
InChIInChI=1S/C12H13ClO3S/c13-10-5-8(2-4-12(14)15)1-3-11(10)16-9-6-17-7-9/h1,3,5,9H,2,4,6-7H2,(H,14,15)
InChIKeyFQWGTHKRZLSVMP-UHFFFAOYSA-N
XLogP2.85
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.75
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-[3-chloro-4-(oxetan-3-yloxy)phenyl]butanoic acid
CID 117429756
3-(3-chloro-4-ethoxyphenyl)propanoic acid
CID 82052851
1-[2-[3-chloro-4-(thietan-3-yloxy)phenyl]ethyl]piperazine
CID 117497942
2-amino-2-[3-chloro-4-(thietan-3-yloxy)phenyl]acetic acid
CID 117437097
4-[3-chloro-4-(thiolan-3-yloxy)phenyl]butan-1-amine
CID 117460472
2-[3-chloro-4-(thian-3-yloxy)phenyl]-N-methylethanamine
CID 117460479
3-[4-methoxy-3-(1-methylazetidin-3-yl)oxyphenyl]propanoic acid
CID 117417024
3-[4-(thietan-3-yl)phenyl]propanoic acid
CID 83838903
6-(3,4-dichlorophenyl)hexanoic acid
CID 43446941
3-[4-[3-(3-chloro-4-methoxyphenyl)propanoylamino]phenyl]propanoic acid
CID 119252525
1-[3-chloro-4-(thiolan-3-yloxy)phenyl]propan-2-ol
CID 115005752
3-[3-methoxy-4-(thietan-3-yloxy)phenyl]-2-methylpropanoic acid
CID 117453816

Frequently Asked Questions

What is the IUPAC name of 3-[3-chloro-4-(thietan-3-yloxy)phenyl]propanoic acid?
The IUPAC name of 3-[3-chloro-4-(thietan-3-yloxy)phenyl]propanoic acid (CID 117434667) is 3-[3-chloro-4-(thietan-3-yloxy)phenyl]propanoic acid.
What is the SMILES notation for 3-[3-chloro-4-(thietan-3-yloxy)phenyl]propanoic acid?
The canonical SMILES for 3-[3-chloro-4-(thietan-3-yloxy)phenyl]propanoic acid is O=C(O)CCc1ccc(OC2CSC2)c(Cl)c1.
What is the InChIKey of 3-[3-chloro-4-(thietan-3-yloxy)phenyl]propanoic acid?
The InChIKey is FQWGTHKRZLSVMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClO3S/c13-10-5-8(2-4-12(14)15)1-3-11(10)16-9-6-17-7-9/h1,3,5,9H,2,4,6-7H2,(H,14,15).
What are the key properties of 3-[3-chloro-4-(thietan-3-yloxy)phenyl]propanoic acid?
3-[3-chloro-4-(thietan-3-yloxy)phenyl]propanoic acid has a molecular weight of 272.75 g/mol, XLogP of 2.85, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-chloro-4-(thietan-3-yloxy)phenyl]propanoic acid is sourced from PubChem (CID 117434667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).