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

C13H14O2S — CID 81222643

IUPAC2-methyl-2-(3-phenylprop-2-ynylsulfanyl)propanoic acid
SMILESCC(C)(SCC#Cc1ccccc1)C(=O)O
InChIInChI=1S/C13H14O2S/c1-13(2,12(14)15)16-10-6-9-11-7-4-3-5-8-11/h3-5,7-8H,10H2,1-2H3,(H,14,15)
InChIKeyAPGDBQMCZCHEGO-UHFFFAOYSA-N
MW234.32 g/mol
LogP2.63
Rot. Bonds3

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

2-methyl-2-(3-phenylprop-2-ynylsulfanyl)propanoic acid (PubChem CID 81222643) has the molecular formula C13H14O2S and a molecular weight of 234.32 g/mol. Its IUPAC name is 2-methyl-2-(3-phenylprop-2-ynylsulfanyl)propanoic acid.

Molecular Properties

Compound Name2-methyl-2-(3-phenylprop-2-ynylsulfanyl)propanoic acid
PubChem CID81222643
Molecular FormulaC13H14O2S
Molecular Weight234.32 g/mol
Exact Mass234.07
IUPAC Name2-methyl-2-(3-phenylprop-2-ynylsulfanyl)propanoic acid
SMILESCC(C)(SCC#Cc1ccccc1)C(=O)O
InChIInChI=1S/C13H14O2S/c1-13(2,12(14)15)16-10-6-9-11-7-4-3-5-8-11/h3-5,7-8H,10H2,1-2H3,(H,14,15)
InChIKeyAPGDBQMCZCHEGO-UHFFFAOYSA-N
XLogP2.63
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.32
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-(4,4-dimethylpent-2-ynylsulfanyl)prop-1-ynylbenzene
CID 11287974
2-methoxycarbonyl-2-methyl-5-phenylpent-4-ynoic acid
CID 114899644
2-methyl-3-(3-phenylprop-2-ynylsulfanyl)propanoic acid
CID 64916277
2-methyl-2-(2-phenylethylsulfanyl)propanoic acid
CID 81228478
3,3,3-trifluoro-2-methyl-2-(3-phenylprop-2-ynylamino)propanoic acid
CID 79788692
2-methyl-2-(3-phenylprop-2-ynylamino)pentanoic acid
CID 62338853
4-(3-phenylprop-2-ynylamino)benzoic acid
CID 13017537
3-[(E)-4,4-dimethylpent-2-enyl]sulfanylprop-1-ynylbenzene
CID 101213468
2-methyl-2-(4-phenoxybutylsulfanyl)propanoic acid
CID 82180704
2-(2-hydroxy-2-phenylethyl)sulfanyl-2-methylpropanoic acid
CID 81230756
(3,3-dimethyl-2-oxobutyl)-diethyl-(3-phenylprop-2-ynyl)azanium
CID 46499959
2-[(2-chlorophenyl)methylsulfanyl]-2-methylpropanoic acid
CID 79015641

Frequently Asked Questions

What is the IUPAC name of 2-methyl-2-(3-phenylprop-2-ynylsulfanyl)propanoic acid?
The IUPAC name of 2-methyl-2-(3-phenylprop-2-ynylsulfanyl)propanoic acid (CID 81222643) is 2-methyl-2-(3-phenylprop-2-ynylsulfanyl)propanoic acid.
What is the SMILES notation for 2-methyl-2-(3-phenylprop-2-ynylsulfanyl)propanoic acid?
The canonical SMILES for 2-methyl-2-(3-phenylprop-2-ynylsulfanyl)propanoic acid is CC(C)(SCC#Cc1ccccc1)C(=O)O.
What is the InChIKey of 2-methyl-2-(3-phenylprop-2-ynylsulfanyl)propanoic acid?
The InChIKey is APGDBQMCZCHEGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14O2S/c1-13(2,12(14)15)16-10-6-9-11-7-4-3-5-8-11/h3-5,7-8H,10H2,1-2H3,(H,14,15).
What are the key properties of 2-methyl-2-(3-phenylprop-2-ynylsulfanyl)propanoic acid?
2-methyl-2-(3-phenylprop-2-ynylsulfanyl)propanoic acid has a molecular weight of 234.32 g/mol, XLogP of 2.63, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-2-(3-phenylprop-2-ynylsulfanyl)propanoic acid is sourced from PubChem (CID 81222643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).