2-[4-(3-methylthiophen-2-yl)phenyl]propanoic acid

C14H14O2S — CID 12769847

IUPAC2-[4-(3-methylthiophen-2-yl)phenyl]propanoic acid
SMILESCc1ccsc1-c1ccc(C(C)C(=O)O)cc1
InChIInChI=1S/C14H14O2S/c1-9-7-8-17-13(9)12-5-3-11(4-6-12)10(2)14(15)16/h3-8,10H,1-2H3,(H,15,16)
InChIKeyDTOPKPBTCXKNFF-UHFFFAOYSA-N
MW246.33 g/mol
LogP3.91
Rot. Bonds3

About 2-[4-(3-methylthiophen-2-yl)phenyl]propanoic acid

2-[4-(3-methylthiophen-2-yl)phenyl]propanoic acid (PubChem CID 12769847) has the molecular formula C14H14O2S and a molecular weight of 246.33 g/mol. Its IUPAC name is 2-[4-(3-methylthiophen-2-yl)phenyl]propanoic acid.

Molecular Properties

Compound Name2-[4-(3-methylthiophen-2-yl)phenyl]propanoic acid
PubChem CID12769847
Molecular FormulaC14H14O2S
Molecular Weight246.33 g/mol
Exact Mass246.07
IUPAC Name2-[4-(3-methylthiophen-2-yl)phenyl]propanoic acid
SMILESCc1ccsc1-c1ccc(C(C)C(=O)O)cc1
InChIInChI=1S/C14H14O2S/c1-9-7-8-17-13(9)12-5-3-11(4-6-12)10(2)14(15)16/h3-8,10H,1-2H3,(H,15,16)
InChIKeyDTOPKPBTCXKNFF-UHFFFAOYSA-N
XLogP3.91
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.33
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(3-methylthiophen-2-yl)phenyl]propanoic acid?
The IUPAC name of 2-[4-(3-methylthiophen-2-yl)phenyl]propanoic acid (CID 12769847) is 2-[4-(3-methylthiophen-2-yl)phenyl]propanoic acid.
What is the SMILES notation for 2-[4-(3-methylthiophen-2-yl)phenyl]propanoic acid?
The canonical SMILES for 2-[4-(3-methylthiophen-2-yl)phenyl]propanoic acid is Cc1ccsc1-c1ccc(C(C)C(=O)O)cc1.
What is the InChIKey of 2-[4-(3-methylthiophen-2-yl)phenyl]propanoic acid?
The InChIKey is DTOPKPBTCXKNFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14O2S/c1-9-7-8-17-13(9)12-5-3-11(4-6-12)10(2)14(15)16/h3-8,10H,1-2H3,(H,15,16).
What are the key properties of 2-[4-(3-methylthiophen-2-yl)phenyl]propanoic acid?
2-[4-(3-methylthiophen-2-yl)phenyl]propanoic acid has a molecular weight of 246.33 g/mol, XLogP of 3.91, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(3-methylthiophen-2-yl)phenyl]propanoic acid is sourced from PubChem (CID 12769847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).