2-methyl-3-(3-phenylprop-2-ynylsulfanyl)propanoic acid

C13H14O2S — CID 64916277

IUPAC2-methyl-3-(3-phenylprop-2-ynylsulfanyl)propanoic acid
SMILESCC(CSCC#Cc1ccccc1)C(=O)O
InChIInChI=1S/C13H14O2S/c1-11(13(14)15)10-16-9-5-8-12-6-3-2-4-7-12/h2-4,6-7,11H,9-10H2,1H3,(H,14,15)
InChIKeyGZEXZRNIQYVHSR-UHFFFAOYSA-N
MW234.32 g/mol
LogP2.49
Rot. Bonds4

About 2-methyl-3-(3-phenylprop-2-ynylsulfanyl)propanoic acid

2-methyl-3-(3-phenylprop-2-ynylsulfanyl)propanoic acid (PubChem CID 64916277) has the molecular formula C13H14O2S and a molecular weight of 234.32 g/mol. Its IUPAC name is 2-methyl-3-(3-phenylprop-2-ynylsulfanyl)propanoic acid.

Molecular Properties

Compound Name2-methyl-3-(3-phenylprop-2-ynylsulfanyl)propanoic acid
PubChem CID64916277
Molecular FormulaC13H14O2S
Molecular Weight234.32 g/mol
Exact Mass234.07
IUPAC Name2-methyl-3-(3-phenylprop-2-ynylsulfanyl)propanoic acid
SMILESCC(CSCC#Cc1ccccc1)C(=O)O
InChIInChI=1S/C13H14O2S/c1-11(13(14)15)10-16-9-5-8-12-6-3-2-4-7-12/h2-4,6-7,11H,9-10H2,1H3,(H,14,15)
InChIKeyGZEXZRNIQYVHSR-UHFFFAOYSA-N
XLogP2.49
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.32
LogP ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-methyl-3-(2-phenylethylsulfanyl)propanoic acid
CID 64916880
2-methyl-2-(3-phenylprop-2-ynylsulfanyl)propanoic acid
CID 81222643
3-(3-phenylprop-2-ynylsulfanyl)butan-2-ol
CID 103520071
2-(3-phenylprop-2-ynylamino)pentanoic acid
CID 55060710
3-[(1,3-dioxoisoindol-2-yl)methylsulfanyl]-2-methylpropanoic acid
CID 64915488
4-methyl-1-phenylhex-1-yn-3-one
CID 130137135
3-(4,4-dimethylpent-2-ynylsulfanyl)prop-1-ynylbenzene
CID 11287974
(2R)-2-amino-5-phenylpent-4-ynoic acid
CID 15817185
4-methylpent-1-ynylbenzene
CID 12861410
2-methyl-3-[2-oxo-2-[(2-phenylacetyl)amino]ethyl]sulfanylpropanoic acid
CID 64914908
(2S)-3-(carboxymethylsulfanyl)-2-methylpropanoic acid
CID 88779681
4-methyl-2-(3-phenylprop-2-ynoylamino)pentanoic acid
CID 24694027

Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-(3-phenylprop-2-ynylsulfanyl)propanoic acid?
The IUPAC name of 2-methyl-3-(3-phenylprop-2-ynylsulfanyl)propanoic acid (CID 64916277) is 2-methyl-3-(3-phenylprop-2-ynylsulfanyl)propanoic acid.
What is the SMILES notation for 2-methyl-3-(3-phenylprop-2-ynylsulfanyl)propanoic acid?
The canonical SMILES for 2-methyl-3-(3-phenylprop-2-ynylsulfanyl)propanoic acid is CC(CSCC#Cc1ccccc1)C(=O)O.
What is the InChIKey of 2-methyl-3-(3-phenylprop-2-ynylsulfanyl)propanoic acid?
The InChIKey is GZEXZRNIQYVHSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14O2S/c1-11(13(14)15)10-16-9-5-8-12-6-3-2-4-7-12/h2-4,6-7,11H,9-10H2,1H3,(H,14,15).
What are the key properties of 2-methyl-3-(3-phenylprop-2-ynylsulfanyl)propanoic acid?
2-methyl-3-(3-phenylprop-2-ynylsulfanyl)propanoic acid has a molecular weight of 234.32 g/mol, XLogP of 2.49, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-(3-phenylprop-2-ynylsulfanyl)propanoic acid is sourced from PubChem (CID 64916277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).