3-methyl-2-(4-methylphenyl)sulfanylpentanoic acid

C13H18O2S — CID 79444522

IUPAC3-methyl-2-(4-methylphenyl)sulfanylpentanoic acid
SMILESCCC(C)C(Sc1ccc(C)cc1)C(=O)O
InChIInChI=1S/C13H18O2S/c1-4-10(3)12(13(14)15)16-11-7-5-9(2)6-8-11/h5-8,10,12H,4H2,1-3H3,(H,14,15)
InChIKeyPKJGVYUSJXQOJO-UHFFFAOYSA-N
MW238.35 g/mol
LogP3.59
Rot. Bonds5

About 3-methyl-2-(4-methylphenyl)sulfanylpentanoic acid

3-methyl-2-(4-methylphenyl)sulfanylpentanoic acid (PubChem CID 79444522) has the molecular formula C13H18O2S and a molecular weight of 238.35 g/mol. Its IUPAC name is 3-methyl-2-(4-methylphenyl)sulfanylpentanoic acid.

Molecular Properties

Compound Name3-methyl-2-(4-methylphenyl)sulfanylpentanoic acid
PubChem CID79444522
Molecular FormulaC13H18O2S
Molecular Weight238.35 g/mol
Exact Mass238.10
IUPAC Name3-methyl-2-(4-methylphenyl)sulfanylpentanoic acid
SMILESCCC(C)C(Sc1ccc(C)cc1)C(=O)O
InChIInChI=1S/C13H18O2S/c1-4-10(3)12(13(14)15)16-11-7-5-9(2)6-8-11/h5-8,10,12H,4H2,1-3H3,(H,14,15)
InChIKeyPKJGVYUSJXQOJO-UHFFFAOYSA-N
XLogP3.59
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 ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-amino-2-(4-methylphenyl)sulfanylpropanoic acid
CID 64695641
ethyl 2-(4-methylphenyl)sulfanyl-2-nitrosoacetate
CID 123647314
2-ethoxycarbonylbutanoic acid;1,4-xylene
CID 175242664
3-methyl-2-(4-methylphenyl)sulfanylbutanehydrazide
CID 63580962
methyl 2,3-bis[(4-methylphenyl)sulfanyl]propanoate
CID 102184120
2-[2-(4-methylphenyl)sulfanylethylsulfanyl]butanoic acid
CID 105353049
1,1-bis[(4-methylphenyl)sulfanyl]nonane-3,7-dione
CID 58051017
2-[4-(1-hydroxyethyl)phenyl]sulfanylbutanoic acid
CID 64661810
2-methylpropanoic acid;1,4-xylene
CID 142846820
ethyl (2S)-2-[tert-butyl(dimethyl)silyl]oxy-2-(4-methylphenyl)sulfanylacetate
CID 134937106
2-amino-3-methyl-N-[2-(4-methylphenyl)sulfanylethyl]pentanamide
CID 119691514
(2R)-3-(4-bromophenyl)-2-(4-methylphenyl)sulfanylpropanoic acid
CID 100535533

Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-(4-methylphenyl)sulfanylpentanoic acid?
The IUPAC name of 3-methyl-2-(4-methylphenyl)sulfanylpentanoic acid (CID 79444522) is 3-methyl-2-(4-methylphenyl)sulfanylpentanoic acid.
What is the SMILES notation for 3-methyl-2-(4-methylphenyl)sulfanylpentanoic acid?
The canonical SMILES for 3-methyl-2-(4-methylphenyl)sulfanylpentanoic acid is CCC(C)C(Sc1ccc(C)cc1)C(=O)O.
What is the InChIKey of 3-methyl-2-(4-methylphenyl)sulfanylpentanoic acid?
The InChIKey is PKJGVYUSJXQOJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18O2S/c1-4-10(3)12(13(14)15)16-11-7-5-9(2)6-8-11/h5-8,10,12H,4H2,1-3H3,(H,14,15).
What are the key properties of 3-methyl-2-(4-methylphenyl)sulfanylpentanoic acid?
3-methyl-2-(4-methylphenyl)sulfanylpentanoic acid has a molecular weight of 238.35 g/mol, XLogP of 3.59, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-(4-methylphenyl)sulfanylpentanoic acid is sourced from PubChem (CID 79444522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).