3-hydroxy-5-[(4-methylphenyl)methylsulfanyl]pentanoic acid

C13H18O3S — CID 22388904

IUPAC3-hydroxy-5-[(4-methylphenyl)methylsulfanyl]pentanoic acid
SMILESCc1ccc(CSCCC(O)CC(=O)O)cc1
InChIInChI=1S/C13H18O3S/c1-10-2-4-11(5-3-10)9-17-7-6-12(14)8-13(15)16/h2-5,12,14H,6-9H2,1H3,(H,15,16)
InChIKeyXQRBQCBPBNFYDX-UHFFFAOYSA-N
MW254.35 g/mol
LogP2.45
Rot. Bonds7

About 3-hydroxy-5-[(4-methylphenyl)methylsulfanyl]pentanoic acid

3-hydroxy-5-[(4-methylphenyl)methylsulfanyl]pentanoic acid (PubChem CID 22388904) has the molecular formula C13H18O3S and a molecular weight of 254.35 g/mol. Its IUPAC name is 3-hydroxy-5-[(4-methylphenyl)methylsulfanyl]pentanoic acid.

Molecular Properties

Compound Name3-hydroxy-5-[(4-methylphenyl)methylsulfanyl]pentanoic acid
PubChem CID22388904
Molecular FormulaC13H18O3S
Molecular Weight254.35 g/mol
Exact Mass254.10
IUPAC Name3-hydroxy-5-[(4-methylphenyl)methylsulfanyl]pentanoic acid
SMILESCc1ccc(CSCCC(O)CC(=O)O)cc1
InChIInChI=1S/C13H18O3S/c1-10-2-4-11(5-3-10)9-17-7-6-12(14)8-13(15)16/h2-5,12,14H,6-9H2,1H3,(H,15,16)
InChIKeyXQRBQCBPBNFYDX-UHFFFAOYSA-N
XLogP2.45
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.35
LogP ≤ 52.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-5-[(4-methylphenyl)methylsulfanyl]pentanoic acid?
The IUPAC name of 3-hydroxy-5-[(4-methylphenyl)methylsulfanyl]pentanoic acid (CID 22388904) is 3-hydroxy-5-[(4-methylphenyl)methylsulfanyl]pentanoic acid.
What is the SMILES notation for 3-hydroxy-5-[(4-methylphenyl)methylsulfanyl]pentanoic acid?
The canonical SMILES for 3-hydroxy-5-[(4-methylphenyl)methylsulfanyl]pentanoic acid is Cc1ccc(CSCCC(O)CC(=O)O)cc1.
What is the InChIKey of 3-hydroxy-5-[(4-methylphenyl)methylsulfanyl]pentanoic acid?
The InChIKey is XQRBQCBPBNFYDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18O3S/c1-10-2-4-11(5-3-10)9-17-7-6-12(14)8-13(15)16/h2-5,12,14H,6-9H2,1H3,(H,15,16).
What are the key properties of 3-hydroxy-5-[(4-methylphenyl)methylsulfanyl]pentanoic acid?
3-hydroxy-5-[(4-methylphenyl)methylsulfanyl]pentanoic acid has a molecular weight of 254.35 g/mol, XLogP of 2.45, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-5-[(4-methylphenyl)methylsulfanyl]pentanoic acid is sourced from PubChem (CID 22388904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).