2-[(4-hydroxyphenyl)sulfanylmethyl]-5-phenylpentanoic acid

C18H20O3S — CID 18533055

IUPAC2-[(4-hydroxyphenyl)sulfanylmethyl]-5-phenylpentanoic acid
SMILESO=C(O)C(CCCc1ccccc1)CSc1ccc(O)cc1
InChIInChI=1S/C18H20O3S/c19-16-9-11-17(12-10-16)22-13-15(18(20)21)8-4-7-14-5-2-1-3-6-14/h1-3,5-6,9-12,15,19H,4,7-8,13H2,(H,20,21)
InChIKeyJYFUEWYSXGZTHE-UHFFFAOYSA-N
MW316.42 g/mol
LogP4.21
Rot. Bonds8

About 2-[(4-hydroxyphenyl)sulfanylmethyl]-5-phenylpentanoic acid

2-[(4-hydroxyphenyl)sulfanylmethyl]-5-phenylpentanoic acid (PubChem CID 18533055) has the molecular formula C18H20O3S and a molecular weight of 316.42 g/mol. Its IUPAC name is 2-[(4-hydroxyphenyl)sulfanylmethyl]-5-phenylpentanoic acid.

Molecular Properties

Compound Name2-[(4-hydroxyphenyl)sulfanylmethyl]-5-phenylpentanoic acid
PubChem CID18533055
Molecular FormulaC18H20O3S
Molecular Weight316.42 g/mol
Exact Mass316.11
IUPAC Name2-[(4-hydroxyphenyl)sulfanylmethyl]-5-phenylpentanoic acid
SMILESO=C(O)C(CCCc1ccccc1)CSc1ccc(O)cc1
InChIInChI=1S/C18H20O3S/c19-16-9-11-17(12-10-16)22-13-15(18(20)21)8-4-7-14-5-2-1-3-6-14/h1-3,5-6,9-12,15,19H,4,7-8,13H2,(H,20,21)
InChIKeyJYFUEWYSXGZTHE-UHFFFAOYSA-N
XLogP4.21
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.42
LogP ≤ 54.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-hydroxyphenyl)sulfanylmethyl]-5-phenylpentanoic acid?
The IUPAC name of 2-[(4-hydroxyphenyl)sulfanylmethyl]-5-phenylpentanoic acid (CID 18533055) is 2-[(4-hydroxyphenyl)sulfanylmethyl]-5-phenylpentanoic acid.
What is the SMILES notation for 2-[(4-hydroxyphenyl)sulfanylmethyl]-5-phenylpentanoic acid?
The canonical SMILES for 2-[(4-hydroxyphenyl)sulfanylmethyl]-5-phenylpentanoic acid is O=C(O)C(CCCc1ccccc1)CSc1ccc(O)cc1.
What is the InChIKey of 2-[(4-hydroxyphenyl)sulfanylmethyl]-5-phenylpentanoic acid?
The InChIKey is JYFUEWYSXGZTHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20O3S/c19-16-9-11-17(12-10-16)22-13-15(18(20)21)8-4-7-14-5-2-1-3-6-14/h1-3,5-6,9-12,15,19H,4,7-8,13H2,(H,20,21).
What are the key properties of 2-[(4-hydroxyphenyl)sulfanylmethyl]-5-phenylpentanoic acid?
2-[(4-hydroxyphenyl)sulfanylmethyl]-5-phenylpentanoic acid has a molecular weight of 316.42 g/mol, XLogP of 4.21, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-hydroxyphenyl)sulfanylmethyl]-5-phenylpentanoic acid is sourced from PubChem (CID 18533055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).