2-[2-(4-methylphenyl)sulfanylethylsulfanyl]butanoic acid

C13H18O2S2 — CID 105353049

IUPAC2-[2-(4-methylphenyl)sulfanylethylsulfanyl]butanoic acid
SMILESCCC(SCCSc1ccc(C)cc1)C(=O)O
InChIInChI=1S/C13H18O2S2/c1-3-12(13(14)15)17-9-8-16-11-6-4-10(2)5-7-11/h4-7,12H,3,8-9H2,1-2H3,(H,14,15)
InChIKeyOYSXDMKLNVXUGK-UHFFFAOYSA-N
MW270.42 g/mol
LogP3.68
Rot. Bonds7

About 2-[2-(4-methylphenyl)sulfanylethylsulfanyl]butanoic acid

2-[2-(4-methylphenyl)sulfanylethylsulfanyl]butanoic acid (PubChem CID 105353049) has the molecular formula C13H18O2S2 and a molecular weight of 270.42 g/mol. Its IUPAC name is 2-[2-(4-methylphenyl)sulfanylethylsulfanyl]butanoic acid.

Molecular Properties

Compound Name2-[2-(4-methylphenyl)sulfanylethylsulfanyl]butanoic acid
PubChem CID105353049
Molecular FormulaC13H18O2S2
Molecular Weight270.42 g/mol
Exact Mass270.07
IUPAC Name2-[2-(4-methylphenyl)sulfanylethylsulfanyl]butanoic acid
SMILESCCC(SCCSc1ccc(C)cc1)C(=O)O
InChIInChI=1S/C13H18O2S2/c1-3-12(13(14)15)17-9-8-16-11-6-4-10(2)5-7-11/h4-7,12H,3,8-9H2,1-2H3,(H,14,15)
InChIKeyOYSXDMKLNVXUGK-UHFFFAOYSA-N
XLogP3.68
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.42
LogP ≤ 53.68
H-Bond Donors ≤ 51
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 2-[2-(4-methylphenyl)sulfanylethylsulfanyl]butanoic acid?
The IUPAC name of 2-[2-(4-methylphenyl)sulfanylethylsulfanyl]butanoic acid (CID 105353049) is 2-[2-(4-methylphenyl)sulfanylethylsulfanyl]butanoic acid.
What is the SMILES notation for 2-[2-(4-methylphenyl)sulfanylethylsulfanyl]butanoic acid?
The canonical SMILES for 2-[2-(4-methylphenyl)sulfanylethylsulfanyl]butanoic acid is CCC(SCCSc1ccc(C)cc1)C(=O)O.
What is the InChIKey of 2-[2-(4-methylphenyl)sulfanylethylsulfanyl]butanoic acid?
The InChIKey is OYSXDMKLNVXUGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18O2S2/c1-3-12(13(14)15)17-9-8-16-11-6-4-10(2)5-7-11/h4-7,12H,3,8-9H2,1-2H3,(H,14,15).
What are the key properties of 2-[2-(4-methylphenyl)sulfanylethylsulfanyl]butanoic acid?
2-[2-(4-methylphenyl)sulfanylethylsulfanyl]butanoic acid has a molecular weight of 270.42 g/mol, XLogP of 3.68, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-methylphenyl)sulfanylethylsulfanyl]butanoic acid is sourced from PubChem (CID 105353049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).