2-[4-[(3-hydroxyphenyl)sulfanylmethyl]phenyl]propanoic acid

C16H16O3S — CID 105345300

IUPAC2-[4-[(3-hydroxyphenyl)sulfanylmethyl]phenyl]propanoic acid
SMILESCC(C(=O)O)c1ccc(CSc2cccc(O)c2)cc1
InChIInChI=1S/C16H16O3S/c1-11(16(18)19)13-7-5-12(6-8-13)10-20-15-4-2-3-14(17)9-15/h2-9,11,17H,10H2,1H3,(H,18,19)
InChIKeyVHUPBYPPNVQWLG-UHFFFAOYSA-N
MW288.37 g/mol
LogP3.87
Rot. Bonds5

About 2-[4-[(3-hydroxyphenyl)sulfanylmethyl]phenyl]propanoic acid

2-[4-[(3-hydroxyphenyl)sulfanylmethyl]phenyl]propanoic acid (PubChem CID 105345300) has the molecular formula C16H16O3S and a molecular weight of 288.37 g/mol. Its IUPAC name is 2-[4-[(3-hydroxyphenyl)sulfanylmethyl]phenyl]propanoic acid.

Molecular Properties

Compound Name2-[4-[(3-hydroxyphenyl)sulfanylmethyl]phenyl]propanoic acid
PubChem CID105345300
Molecular FormulaC16H16O3S
Molecular Weight288.37 g/mol
Exact Mass288.08
IUPAC Name2-[4-[(3-hydroxyphenyl)sulfanylmethyl]phenyl]propanoic acid
SMILESCC(C(=O)O)c1ccc(CSc2cccc(O)c2)cc1
InChIInChI=1S/C16H16O3S/c1-11(16(18)19)13-7-5-12(6-8-13)10-20-15-4-2-3-14(17)9-15/h2-9,11,17H,10H2,1H3,(H,18,19)
InChIKeyVHUPBYPPNVQWLG-UHFFFAOYSA-N
XLogP3.87
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.37
LogP ≤ 53.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-[4-[(3-hydroxyphenyl)sulfanylmethyl]phenyl]propanehydrazide
CID 105352546
benzene-1,3-diol;2-[4-(2-methylpropyl)phenyl]propanoic acid
CID 70397497
2-[4-(benzylsulfanylmethyl)phenyl]propanoic acid
CID 105345065
2-[4-[(3-hydroxyphenyl)sulfanylmethyl]phenyl]acetohydrazide
CID 105352545
2-[4-[(2,5-dimethylphenyl)sulfanylmethyl]phenyl]propanoic acid
CID 105345085
2-[4-(1-hydroxypropan-2-ylsulfanylmethyl)phenyl]propanoic acid
CID 105345296
2-[4-(1-carboxyethyl)phenyl]propanoic acid
CID 601009
2-(4-phenylsulfanylphenyl)propanoic acid
CID 67801946
2-[4-[(2-amino-4-methylphenyl)sulfanylmethyl]phenyl]propanoic acid
CID 105345153
2-[3-(3-hydroxyphenyl)phenyl]propanoic acid
CID 176514338
3-(2-hydroxypropylsulfanyl)phenol
CID 104590031
2-amino-2-[4-(phenylsulfanylmethyl)phenyl]acetic acid
CID 155934555

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(3-hydroxyphenyl)sulfanylmethyl]phenyl]propanoic acid?
The IUPAC name of 2-[4-[(3-hydroxyphenyl)sulfanylmethyl]phenyl]propanoic acid (CID 105345300) is 2-[4-[(3-hydroxyphenyl)sulfanylmethyl]phenyl]propanoic acid.
What is the SMILES notation for 2-[4-[(3-hydroxyphenyl)sulfanylmethyl]phenyl]propanoic acid?
The canonical SMILES for 2-[4-[(3-hydroxyphenyl)sulfanylmethyl]phenyl]propanoic acid is CC(C(=O)O)c1ccc(CSc2cccc(O)c2)cc1.
What is the InChIKey of 2-[4-[(3-hydroxyphenyl)sulfanylmethyl]phenyl]propanoic acid?
The InChIKey is VHUPBYPPNVQWLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16O3S/c1-11(16(18)19)13-7-5-12(6-8-13)10-20-15-4-2-3-14(17)9-15/h2-9,11,17H,10H2,1H3,(H,18,19).
What are the key properties of 2-[4-[(3-hydroxyphenyl)sulfanylmethyl]phenyl]propanoic acid?
2-[4-[(3-hydroxyphenyl)sulfanylmethyl]phenyl]propanoic acid has a molecular weight of 288.37 g/mol, XLogP of 3.87, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(3-hydroxyphenyl)sulfanylmethyl]phenyl]propanoic acid is sourced from PubChem (CID 105345300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).