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

C14H18O2S — CID 117379775

IUPAC3-[4-(thian-4-yl)phenyl]propanoic acid
SMILESO=C(O)CCc1ccc(C2CCSCC2)cc1
InChIInChI=1S/C14H18O2S/c15-14(16)6-3-11-1-4-12(5-2-11)13-7-9-17-10-8-13/h1-2,4-5,13H,3,6-10H2,(H,15,16)
InChIKeyMNPPHZDXSQFDFQ-UHFFFAOYSA-N
MW250.36 g/mol
LogP3.31
Rot. Bonds4

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

3-[4-(thian-4-yl)phenyl]propanoic acid (PubChem CID 117379775) has the molecular formula C14H18O2S and a molecular weight of 250.36 g/mol. Its IUPAC name is 3-[4-(thian-4-yl)phenyl]propanoic acid.

Molecular Properties

Compound Name3-[4-(thian-4-yl)phenyl]propanoic acid
PubChem CID117379775
Molecular FormulaC14H18O2S
Molecular Weight250.36 g/mol
Exact Mass250.10
IUPAC Name3-[4-(thian-4-yl)phenyl]propanoic acid
SMILESO=C(O)CCc1ccc(C2CCSCC2)cc1
InChIInChI=1S/C14H18O2S/c15-14(16)6-3-11-1-4-12(5-2-11)13-7-9-17-10-8-13/h1-2,4-5,13H,3,6-10H2,(H,15,16)
InChIKeyMNPPHZDXSQFDFQ-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-[4-(thietan-3-yl)phenyl]propanoic acid
CID 83838903
3-[3-(thian-4-yl)phenyl]propanoic acid
CID 117379776
4-(4-cyclohexylphenyl)butanoic acid
CID 3041568
3-(4-piperidin-3-ylphenyl)propanoic acid
CID 116988287
4-(4-cyclobutylphenyl)butan-2-one
CID 116506735
3-[4-[[2-(thian-4-yl)acetyl]amino]phenyl]propanoic acid
CID 83136913
N-methyl-2-[4-(thian-4-yl)phenyl]ethanamine
CID 115006067
3-[5-(thian-4-yl)furan-2-yl]propanoic acid
CID 83824815
2-[1-[4-(thian-4-yl)phenyl]cyclopropyl]acetic acid
CID 117443081
3-amino-1-[4-(thian-4-yl)phenyl]propan-1-one
CID 117377608
4-[4-(1-methylpiperidin-4-yl)phenyl]butanoic acid
CID 117408104
4-(2-carboxyethyl)phenolate
CID 101364536

Frequently Asked Questions

What is the IUPAC name of 3-[4-(thian-4-yl)phenyl]propanoic acid?
The IUPAC name of 3-[4-(thian-4-yl)phenyl]propanoic acid (CID 117379775) is 3-[4-(thian-4-yl)phenyl]propanoic acid.
What is the SMILES notation for 3-[4-(thian-4-yl)phenyl]propanoic acid?
The canonical SMILES for 3-[4-(thian-4-yl)phenyl]propanoic acid is O=C(O)CCc1ccc(C2CCSCC2)cc1.
What is the InChIKey of 3-[4-(thian-4-yl)phenyl]propanoic acid?
The InChIKey is MNPPHZDXSQFDFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18O2S/c15-14(16)6-3-11-1-4-12(5-2-11)13-7-9-17-10-8-13/h1-2,4-5,13H,3,6-10H2,(H,15,16).
What are the key properties of 3-[4-(thian-4-yl)phenyl]propanoic acid?
3-[4-(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-[4-(thian-4-yl)phenyl]propanoic acid is sourced from PubChem (CID 117379775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).