2-methyl-3-(2-phenylethylsulfanyl)propanoic acid

C12H16O2S — CID 64916880

IUPAC2-methyl-3-(2-phenylethylsulfanyl)propanoic acid
SMILESCC(CSCCc1ccccc1)C(=O)O
InChIInChI=1S/C12H16O2S/c1-10(12(13)14)9-15-8-7-11-5-3-2-4-6-11/h2-6,10H,7-9H2,1H3,(H,13,14)
InChIKeyZHCRDWGTZNTSDC-UHFFFAOYSA-N
MW224.33 g/mol
LogP2.68
Rot. Bonds6

About 2-methyl-3-(2-phenylethylsulfanyl)propanoic acid

2-methyl-3-(2-phenylethylsulfanyl)propanoic acid (PubChem CID 64916880) has the molecular formula C12H16O2S and a molecular weight of 224.33 g/mol. Its IUPAC name is 2-methyl-3-(2-phenylethylsulfanyl)propanoic acid.

Molecular Properties

Compound Name2-methyl-3-(2-phenylethylsulfanyl)propanoic acid
PubChem CID64916880
Molecular FormulaC12H16O2S
Molecular Weight224.33 g/mol
Exact Mass224.09
IUPAC Name2-methyl-3-(2-phenylethylsulfanyl)propanoic acid
SMILESCC(CSCCc1ccccc1)C(=O)O
InChIInChI=1S/C12H16O2S/c1-10(12(13)14)9-15-8-7-11-5-3-2-4-6-11/h2-6,10H,7-9H2,1H3,(H,13,14)
InChIKeyZHCRDWGTZNTSDC-UHFFFAOYSA-N
XLogP2.68
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.33
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-methyl-4-phenylbutanoic acid
CID 66896591
(2R)-2-acetamido-3-(3-phenylpropylsulfanyl)propanoic acid
CID 107774425
2-methyl-3-[2-oxo-2-[(2-phenylacetyl)amino]ethyl]sulfanylpropanoic acid
CID 64914908
2,4-dimethyl-6-phenylhexanoic acid
CID 174481116
2-[methyl-[2-(2-phenylethylsulfanyl)acetyl]amino]propanoic acid
CID 62626571
benzyl 2-methyl-3-propylsulfanylpropanoate
CID 106483742
2-amino-3-(4-phenylbutylsulfanyl)propanoic acid
CID 114333733
2-methyl-3-(3-phenylprop-2-ynylsulfanyl)propanoic acid
CID 64916277
ethane;2-methyl-3-phenylpropanoic acid
CID 90856303
calcium 2-methyl-3-phenylpropanoic acid
CID 51348696
3-[(1,3-dioxoisoindol-2-yl)methylsulfanyl]-2-methylpropanoic acid
CID 64915488
3-[3-(2-chloroanilino)-3-oxopropyl]sulfanyl-2-methylpropanoic acid
CID 64916684

Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-(2-phenylethylsulfanyl)propanoic acid?
The IUPAC name of 2-methyl-3-(2-phenylethylsulfanyl)propanoic acid (CID 64916880) is 2-methyl-3-(2-phenylethylsulfanyl)propanoic acid.
What is the SMILES notation for 2-methyl-3-(2-phenylethylsulfanyl)propanoic acid?
The canonical SMILES for 2-methyl-3-(2-phenylethylsulfanyl)propanoic acid is CC(CSCCc1ccccc1)C(=O)O.
What is the InChIKey of 2-methyl-3-(2-phenylethylsulfanyl)propanoic acid?
The InChIKey is ZHCRDWGTZNTSDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16O2S/c1-10(12(13)14)9-15-8-7-11-5-3-2-4-6-11/h2-6,10H,7-9H2,1H3,(H,13,14).
What are the key properties of 2-methyl-3-(2-phenylethylsulfanyl)propanoic acid?
2-methyl-3-(2-phenylethylsulfanyl)propanoic acid has a molecular weight of 224.33 g/mol, XLogP of 2.68, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-(2-phenylethylsulfanyl)propanoic acid is sourced from PubChem (CID 64916880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).