2,2-dimethyl-3-[3-(thian-4-yl)phenyl]propanoic acid

C16H22O2S — CID 117446763

IUPAC2,2-dimethyl-3-[3-(thian-4-yl)phenyl]propanoic acid
SMILESCC(C)(Cc1cccc(C2CCSCC2)c1)C(=O)O
InChIInChI=1S/C16H22O2S/c1-16(2,15(17)18)11-12-4-3-5-14(10-12)13-6-8-19-9-7-13/h3-5,10,13H,6-9,11H2,1-2H3,(H,17,18)
InChIKeyXQICUWJKUREZPV-UHFFFAOYSA-N
MW278.42 g/mol
LogP3.95
Rot. Bonds4

About 2,2-dimethyl-3-[3-(thian-4-yl)phenyl]propanoic acid

2,2-dimethyl-3-[3-(thian-4-yl)phenyl]propanoic acid (PubChem CID 117446763) has the molecular formula C16H22O2S and a molecular weight of 278.42 g/mol. Its IUPAC name is 2,2-dimethyl-3-[3-(thian-4-yl)phenyl]propanoic acid.

Molecular Properties

Compound Name2,2-dimethyl-3-[3-(thian-4-yl)phenyl]propanoic acid
PubChem CID117446763
Molecular FormulaC16H22O2S
Molecular Weight278.42 g/mol
Exact Mass278.13
IUPAC Name2,2-dimethyl-3-[3-(thian-4-yl)phenyl]propanoic acid
SMILESCC(C)(Cc1cccc(C2CCSCC2)c1)C(=O)O
InChIInChI=1S/C16H22O2S/c1-16(2,15(17)18)11-12-4-3-5-14(10-12)13-6-8-19-9-7-13/h3-5,10,13H,6-9,11H2,1-2H3,(H,17,18)
InChIKeyXQICUWJKUREZPV-UHFFFAOYSA-N
XLogP3.95
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.42
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-[3-chloro-4-(thian-4-yl)phenyl]-2,2-dimethylpropanoic acid
CID 117497938
3-[3-(thian-4-yl)phenyl]propanoic acid
CID 117379776
3-(4-cyclobutylphenyl)-2,2-dimethylpropanoic acid
CID 117336660
2-[3-(thian-4-yl)phenyl]propan-2-ol
CID 117345675
3-(3-cyclopentyloxyphenyl)-2,2-dimethylpropanoic acid
CID 117410573
3-(3-iodophenyl)-2,2-dimethylpropanoic acid
CID 138508187
2,2-dimethyl-3-[3-(2,2,2-trifluoroethyl)phenyl]propanoic acid
CID 117404459
2-methyl-1-[3-(4-methylcyclohexyl)phenyl]propan-2-amine
CID 117366374
2-[(3-cyclopropylphenyl)methylamino]-2-methylpropanamide
CID 79979589
3-[3-(4-tert-butylcyclohexyl)phenyl]propanoic acid
CID 117466138
3-[3-(5-cyclopropylpyrazol-1-yl)phenyl]-2,2-dimethylpropanoic acid
CID 117457932
3-amino-3-[3-(thian-4-yl)phenyl]propanoic acid
CID 117417985

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-3-[3-(thian-4-yl)phenyl]propanoic acid?
The IUPAC name of 2,2-dimethyl-3-[3-(thian-4-yl)phenyl]propanoic acid (CID 117446763) is 2,2-dimethyl-3-[3-(thian-4-yl)phenyl]propanoic acid.
What is the SMILES notation for 2,2-dimethyl-3-[3-(thian-4-yl)phenyl]propanoic acid?
The canonical SMILES for 2,2-dimethyl-3-[3-(thian-4-yl)phenyl]propanoic acid is CC(C)(Cc1cccc(C2CCSCC2)c1)C(=O)O.
What is the InChIKey of 2,2-dimethyl-3-[3-(thian-4-yl)phenyl]propanoic acid?
The InChIKey is XQICUWJKUREZPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22O2S/c1-16(2,15(17)18)11-12-4-3-5-14(10-12)13-6-8-19-9-7-13/h3-5,10,13H,6-9,11H2,1-2H3,(H,17,18).
What are the key properties of 2,2-dimethyl-3-[3-(thian-4-yl)phenyl]propanoic acid?
2,2-dimethyl-3-[3-(thian-4-yl)phenyl]propanoic acid has a molecular weight of 278.42 g/mol, XLogP of 3.95, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-3-[3-(thian-4-yl)phenyl]propanoic acid is sourced from PubChem (CID 117446763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).