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

C15H20O3S — CID 117450375

IUPAC4-[4-(thian-4-yloxy)phenyl]butanoic acid
SMILESO=C(O)CCCc1ccc(OC2CCSCC2)cc1
InChIInChI=1S/C15H20O3S/c16-15(17)3-1-2-12-4-6-13(7-5-12)18-14-8-10-19-11-9-14/h4-7,14H,1-3,8-11H2,(H,16,17)
InChIKeyBFLVQIYNRDJKLQ-UHFFFAOYSA-N
MW280.39 g/mol
LogP3.37
Rot. Bonds6

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

4-[4-(thian-4-yloxy)phenyl]butanoic acid (PubChem CID 117450375) has the molecular formula C15H20O3S and a molecular weight of 280.39 g/mol. Its IUPAC name is 4-[4-(thian-4-yloxy)phenyl]butanoic acid.

Molecular Properties

Compound Name4-[4-(thian-4-yloxy)phenyl]butanoic acid
PubChem CID117450375
Molecular FormulaC15H20O3S
Molecular Weight280.39 g/mol
Exact Mass280.11
IUPAC Name4-[4-(thian-4-yloxy)phenyl]butanoic acid
SMILESO=C(O)CCCc1ccc(OC2CCSCC2)cc1
InChIInChI=1S/C15H20O3S/c16-15(17)3-1-2-12-4-6-13(7-5-12)18-14-8-10-19-11-9-14/h4-7,14H,1-3,8-11H2,(H,16,17)
InChIKeyBFLVQIYNRDJKLQ-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-3-yloxy)phenyl]butanoic acid
CID 117450374
4-[4-(oxan-3-yloxy)phenyl]butanoic acid
CID 117415300
5-[4-(3-methylcyclobutyl)oxyphenyl]pentanoic acid
CID 70920975
O-[2-[4-(thian-4-yloxy)phenyl]ethyl]hydroxylamine
CID 117386767
4-[4-(1-methylpiperidin-3-yl)oxyphenyl]butanoic acid
CID 117444593
3-(4-piperidin-4-yloxyphenyl)propanoic acid;hydrochloride
CID 68915059
3-[4-(thian-4-yl)phenyl]propanoic acid
CID 117379775
1-[4-(thian-4-yloxy)phenyl]cyclopropane-1-carboxylic acid
CID 117446527
3-[4-[(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)oxy]phenyl]propanoic acid
CID 117095179
4-[4-(oxiran-2-ylmethoxy)phenyl]butanoic acid
CID 175189091
1-(4-cyclopropyloxyphenyl)-4-methylpentan-3-one
CID 114520119
4-(4-bromophenoxy)thiane
CID 134090229

Frequently Asked Questions

What is the IUPAC name of 4-[4-(thian-4-yloxy)phenyl]butanoic acid?
The IUPAC name of 4-[4-(thian-4-yloxy)phenyl]butanoic acid (CID 117450375) is 4-[4-(thian-4-yloxy)phenyl]butanoic acid.
What is the SMILES notation for 4-[4-(thian-4-yloxy)phenyl]butanoic acid?
The canonical SMILES for 4-[4-(thian-4-yloxy)phenyl]butanoic acid is O=C(O)CCCc1ccc(OC2CCSCC2)cc1.
What is the InChIKey of 4-[4-(thian-4-yloxy)phenyl]butanoic acid?
The InChIKey is BFLVQIYNRDJKLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20O3S/c16-15(17)3-1-2-12-4-6-13(7-5-12)18-14-8-10-19-11-9-14/h4-7,14H,1-3,8-11H2,(H,16,17).
What are the key properties of 4-[4-(thian-4-yloxy)phenyl]butanoic acid?
4-[4-(thian-4-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-4-yloxy)phenyl]butanoic acid is sourced from PubChem (CID 117450375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).