4-[4-(thian-3-yloxy)phenyl]butanoic acid

C15H20O3S — CID 117450374

IUPAC4-[4-(thian-3-yloxy)phenyl]butanoic acid
SMILESO=C(O)CCCc1ccc(OC2CCCSC2)cc1
InChIInChI=1S/C15H20O3S/c16-15(17)5-1-3-12-6-8-13(9-7-12)18-14-4-2-10-19-11-14/h6-9,14H,1-5,10-11H2,(H,16,17)
InChIKeyLXMZKDJVPFMBIM-UHFFFAOYSA-N
MW280.39 g/mol
LogP3.37
Rot. Bonds6

About 4-[4-(thian-3-yloxy)phenyl]butanoic acid

4-[4-(thian-3-yloxy)phenyl]butanoic acid (PubChem CID 117450374) has the molecular formula C15H20O3S and a molecular weight of 280.39 g/mol. Its IUPAC name is 4-[4-(thian-3-yloxy)phenyl]butanoic acid.

Molecular Properties

Compound Name4-[4-(thian-3-yloxy)phenyl]butanoic acid
PubChem CID117450374
Molecular FormulaC15H20O3S
Molecular Weight280.39 g/mol
Exact Mass280.11
IUPAC Name4-[4-(thian-3-yloxy)phenyl]butanoic acid
SMILESO=C(O)CCCc1ccc(OC2CCCSC2)cc1
InChIInChI=1S/C15H20O3S/c16-15(17)5-1-3-12-6-8-13(9-7-12)18-14-4-2-10-19-11-14/h6-9,14H,1-5,10-11H2,(H,16,17)
InChIKeyLXMZKDJVPFMBIM-UHFFFAOYSA-N
XLogP3.37
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.39
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-[4-(thian-4-yloxy)phenyl]butanoic acid
CID 117450375
4-[4-(oxan-3-yloxy)phenyl]butanoic acid
CID 117415300
4-[4-(1-methylpiperidin-3-yl)oxyphenyl]butanoic acid
CID 117444593
5-[4-(3-methylcyclobutyl)oxyphenyl]pentanoic acid
CID 70920975
4-[2-methoxy-3-(thian-3-yloxy)phenyl]butanoic acid
CID 117495420
3-[2-(thian-3-yloxy)phenyl]propanoic acid
CID 117420330
4-[[4-(thian-3-yloxy)phenyl]methyl]piperidine
CID 117471004
ethyl 2-hydroxy-2-[4-(thian-3-yloxy)phenyl]acetate
CID 117477690
1-[[4-(thian-3-yloxy)phenyl]methyl]piperazine
CID 117472448
3-(4-piperidin-4-yloxyphenyl)propanoic acid;hydrochloride
CID 68915059
4-(4-cyclohexylphenyl)butanoic acid
CID 3041568
4-[4-(thietan-3-yloxy)phenyl]butan-1-amine
CID 117347849

Frequently Asked Questions

What is the IUPAC name of 4-[4-(thian-3-yloxy)phenyl]butanoic acid?
The IUPAC name of 4-[4-(thian-3-yloxy)phenyl]butanoic acid (CID 117450374) is 4-[4-(thian-3-yloxy)phenyl]butanoic acid.
What is the SMILES notation for 4-[4-(thian-3-yloxy)phenyl]butanoic acid?
The canonical SMILES for 4-[4-(thian-3-yloxy)phenyl]butanoic acid is O=C(O)CCCc1ccc(OC2CCCSC2)cc1.
What is the InChIKey of 4-[4-(thian-3-yloxy)phenyl]butanoic acid?
The InChIKey is LXMZKDJVPFMBIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20O3S/c16-15(17)5-1-3-12-6-8-13(9-7-12)18-14-4-2-10-19-11-14/h6-9,14H,1-5,10-11H2,(H,16,17).
What are the key properties of 4-[4-(thian-3-yloxy)phenyl]butanoic acid?
4-[4-(thian-3-yloxy)phenyl]butanoic acid has a molecular weight of 280.39 g/mol, XLogP of 3.37, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(thian-3-yloxy)phenyl]butanoic acid is sourced from PubChem (CID 117450374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).