2-[4-(1-hydroxypropan-2-ylsulfanylmethyl)phenyl]propanoic acid

C13H18O3S — CID 105345296

IUPAC2-[4-(1-hydroxypropan-2-ylsulfanylmethyl)phenyl]propanoic acid
SMILESCC(CO)SCc1ccc(C(C)C(=O)O)cc1
InChIInChI=1S/C13H18O3S/c1-9(7-14)17-8-11-3-5-12(6-4-11)10(2)13(15)16/h3-6,9-10,14H,7-8H2,1-2H3,(H,15,16)
InChIKeyYJYHJKNSOKOYQQ-UHFFFAOYSA-N
MW254.35 g/mol
LogP2.49
Rot. Bonds6

About 2-[4-(1-hydroxypropan-2-ylsulfanylmethyl)phenyl]propanoic acid

2-[4-(1-hydroxypropan-2-ylsulfanylmethyl)phenyl]propanoic acid (PubChem CID 105345296) has the molecular formula C13H18O3S and a molecular weight of 254.35 g/mol. Its IUPAC name is 2-[4-(1-hydroxypropan-2-ylsulfanylmethyl)phenyl]propanoic acid.

Molecular Properties

Compound Name2-[4-(1-hydroxypropan-2-ylsulfanylmethyl)phenyl]propanoic acid
PubChem CID105345296
Molecular FormulaC13H18O3S
Molecular Weight254.35 g/mol
Exact Mass254.10
IUPAC Name2-[4-(1-hydroxypropan-2-ylsulfanylmethyl)phenyl]propanoic acid
SMILESCC(CO)SCc1ccc(C(C)C(=O)O)cc1
InChIInChI=1S/C13H18O3S/c1-9(7-14)17-8-11-3-5-12(6-4-11)10(2)13(15)16/h3-6,9-10,14H,7-8H2,1-2H3,(H,15,16)
InChIKeyYJYHJKNSOKOYQQ-UHFFFAOYSA-N
XLogP2.49
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.35
LogP ≤ 52.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

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(2R)-3-[4-[(1R)-1-carboxyethyl]phenyl]-2-methylpropanoic acid
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2-[4-(3-aminopropylsulfanylmethyl)phenyl]propanoic acid
CID 105345242
CID 175760114
CID 175760114
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2-(4-propylphenyl)propanoic acid
CID 14880971
2-[4-[(2,5-dimethylphenyl)sulfanylmethyl]phenyl]propanoic acid
CID 105345085
calcium;hydride;2-[4-(3-methylbut-2-enyl)phenyl]propanoic acid
CID 173436879
2-[4-[(3-hydroxyphenyl)sulfanylmethyl]phenyl]propanoic acid
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2-[4-[[(4-hydroxy-3-methylbutan-2-yl)amino]methyl]phenyl]propanoic acid
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Frequently Asked Questions

What is the IUPAC name of 2-[4-(1-hydroxypropan-2-ylsulfanylmethyl)phenyl]propanoic acid?
The IUPAC name of 2-[4-(1-hydroxypropan-2-ylsulfanylmethyl)phenyl]propanoic acid (CID 105345296) is 2-[4-(1-hydroxypropan-2-ylsulfanylmethyl)phenyl]propanoic acid.
What is the SMILES notation for 2-[4-(1-hydroxypropan-2-ylsulfanylmethyl)phenyl]propanoic acid?
The canonical SMILES for 2-[4-(1-hydroxypropan-2-ylsulfanylmethyl)phenyl]propanoic acid is CC(CO)SCc1ccc(C(C)C(=O)O)cc1.
What is the InChIKey of 2-[4-(1-hydroxypropan-2-ylsulfanylmethyl)phenyl]propanoic acid?
The InChIKey is YJYHJKNSOKOYQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18O3S/c1-9(7-14)17-8-11-3-5-12(6-4-11)10(2)13(15)16/h3-6,9-10,14H,7-8H2,1-2H3,(H,15,16).
What are the key properties of 2-[4-(1-hydroxypropan-2-ylsulfanylmethyl)phenyl]propanoic acid?
2-[4-(1-hydroxypropan-2-ylsulfanylmethyl)phenyl]propanoic acid has a molecular weight of 254.35 g/mol, XLogP of 2.49, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(1-hydroxypropan-2-ylsulfanylmethyl)phenyl]propanoic acid is sourced from PubChem (CID 105345296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).