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

C14H18O2S — CID 117379776

IUPAC3-[3-(thian-4-yl)phenyl]propanoic acid
SMILESO=C(O)CCc1cccc(C2CCSCC2)c1
InChIInChI=1S/C14H18O2S/c15-14(16)5-4-11-2-1-3-13(10-11)12-6-8-17-9-7-12/h1-3,10,12H,4-9H2,(H,15,16)
InChIKeyAAMXMZGYSKPQRM-UHFFFAOYSA-N
MW250.36 g/mol
LogP3.31
Rot. Bonds4

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

3-[3-(thian-4-yl)phenyl]propanoic acid (PubChem CID 117379776) has the molecular formula C14H18O2S and a molecular weight of 250.36 g/mol. Its IUPAC name is 3-[3-(thian-4-yl)phenyl]propanoic acid.

Molecular Properties

Compound Name3-[3-(thian-4-yl)phenyl]propanoic acid
PubChem CID117379776
Molecular FormulaC14H18O2S
Molecular Weight250.36 g/mol
Exact Mass250.10
IUPAC Name3-[3-(thian-4-yl)phenyl]propanoic acid
SMILESO=C(O)CCc1cccc(C2CCSCC2)c1
InChIInChI=1S/C14H18O2S/c15-14(16)5-4-11-2-1-3-13(10-11)12-6-8-17-9-7-12/h1-3,10,12H,4-9H2,(H,15,16)
InChIKeyAAMXMZGYSKPQRM-UHFFFAOYSA-N
XLogP3.31
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.36
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-(3-cyclopentylphenyl)propanoic acid
CID 83836630
3-[4-(thian-4-yl)phenyl]propanoic acid
CID 117379775
3-[3-(4,4-dimethylcyclohexyl)phenyl]propanoic acid
CID 117405463
3-[3-(4-tert-butylcyclohexyl)phenyl]propanoic acid
CID 117466138
4-(3-cyclopentylphenyl)butanoic acid
CID 117336755
2,2-dimethyl-3-[3-(thian-4-yl)phenyl]propanoic acid
CID 117446763
2-[3-(thiolan-3-yl)phenyl]ethanol
CID 84780337
3-[3-(thiolan-3-ylamino)phenyl]propanoic acid
CID 122044562
3-amino-3-[3-(thian-4-yl)phenyl]propanoic acid
CID 117417985
4-phenylthiane
CID 601191
3-[3-(thian-3-ylamino)phenyl]propanoic acid
CID 122044536
methyl 3-(3-piperidin-4-ylphenyl)propanoate
CID 116988945

Frequently Asked Questions

What is the IUPAC name of 3-[3-(thian-4-yl)phenyl]propanoic acid?
The IUPAC name of 3-[3-(thian-4-yl)phenyl]propanoic acid (CID 117379776) is 3-[3-(thian-4-yl)phenyl]propanoic acid.
What is the SMILES notation for 3-[3-(thian-4-yl)phenyl]propanoic acid?
The canonical SMILES for 3-[3-(thian-4-yl)phenyl]propanoic acid is O=C(O)CCc1cccc(C2CCSCC2)c1.
What is the InChIKey of 3-[3-(thian-4-yl)phenyl]propanoic acid?
The InChIKey is AAMXMZGYSKPQRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18O2S/c15-14(16)5-4-11-2-1-3-13(10-11)12-6-8-17-9-7-12/h1-3,10,12H,4-9H2,(H,15,16).
What are the key properties of 3-[3-(thian-4-yl)phenyl]propanoic acid?
3-[3-(thian-4-yl)phenyl]propanoic acid has a molecular weight of 250.36 g/mol, XLogP of 3.31, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(thian-4-yl)phenyl]propanoic acid is sourced from PubChem (CID 117379776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).