2-[(2,6-dimethylphenyl)methylsulfanyl]butanoic acid

C13H18O2S — CID 105352772

IUPAC2-[(2,6-dimethylphenyl)methylsulfanyl]butanoic acid
SMILESCCC(SCc1c(C)cccc1C)C(=O)O
InChIInChI=1S/C13H18O2S/c1-4-12(13(14)15)16-8-11-9(2)6-5-7-10(11)3/h5-7,12H,4,8H2,1-3H3,(H,14,15)
InChIKeyXOEBPBHMGLKIEN-UHFFFAOYSA-N
MW238.35 g/mol
LogP3.40
Rot. Bonds5

About 2-[(2,6-dimethylphenyl)methylsulfanyl]butanoic acid

2-[(2,6-dimethylphenyl)methylsulfanyl]butanoic acid (PubChem CID 105352772) has the molecular formula C13H18O2S and a molecular weight of 238.35 g/mol. Its IUPAC name is 2-[(2,6-dimethylphenyl)methylsulfanyl]butanoic acid.

Molecular Properties

Compound Name2-[(2,6-dimethylphenyl)methylsulfanyl]butanoic acid
PubChem CID105352772
Molecular FormulaC13H18O2S
Molecular Weight238.35 g/mol
Exact Mass238.10
IUPAC Name2-[(2,6-dimethylphenyl)methylsulfanyl]butanoic acid
SMILESCCC(SCc1c(C)cccc1C)C(=O)O
InChIInChI=1S/C13H18O2S/c1-4-12(13(14)15)16-8-11-9(2)6-5-7-10(11)3/h5-7,12H,4,8H2,1-3H3,(H,14,15)
InChIKeyXOEBPBHMGLKIEN-UHFFFAOYSA-N
XLogP3.40
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.35
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-[(2,6-dimethylphenyl)methylsulfanyl]butanoic acid?
The IUPAC name of 2-[(2,6-dimethylphenyl)methylsulfanyl]butanoic acid (CID 105352772) is 2-[(2,6-dimethylphenyl)methylsulfanyl]butanoic acid.
What is the SMILES notation for 2-[(2,6-dimethylphenyl)methylsulfanyl]butanoic acid?
The canonical SMILES for 2-[(2,6-dimethylphenyl)methylsulfanyl]butanoic acid is CCC(SCc1c(C)cccc1C)C(=O)O.
What is the InChIKey of 2-[(2,6-dimethylphenyl)methylsulfanyl]butanoic acid?
The InChIKey is XOEBPBHMGLKIEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18O2S/c1-4-12(13(14)15)16-8-11-9(2)6-5-7-10(11)3/h5-7,12H,4,8H2,1-3H3,(H,14,15).
What are the key properties of 2-[(2,6-dimethylphenyl)methylsulfanyl]butanoic acid?
2-[(2,6-dimethylphenyl)methylsulfanyl]butanoic acid has a molecular weight of 238.35 g/mol, XLogP of 3.40, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2,6-dimethylphenyl)methylsulfanyl]butanoic acid is sourced from PubChem (CID 105352772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).