3-(3-methylsulfanyl-4-prop-2-ynoxyphenyl)propanoic acid

C13H14O3S — CID 71413686

IUPAC3-(3-methylsulfanyl-4-prop-2-ynoxyphenyl)propanoic acid
SMILESC#CCOc1ccc(CCC(=O)O)cc1SC
InChIInChI=1S/C13H14O3S/c1-3-8-16-11-6-4-10(5-7-13(14)15)9-12(11)17-2/h1,4,6,9H,5,7-8H2,2H3,(H,14,15)
InChIKeyRIZGJZSLAZVIAF-UHFFFAOYSA-N
MW250.32 g/mol
LogP2.44
Rot. Bonds6

About 3-(3-methylsulfanyl-4-prop-2-ynoxyphenyl)propanoic acid

3-(3-methylsulfanyl-4-prop-2-ynoxyphenyl)propanoic acid (PubChem CID 71413686) has the molecular formula C13H14O3S and a molecular weight of 250.32 g/mol. Its IUPAC name is 3-(3-methylsulfanyl-4-prop-2-ynoxyphenyl)propanoic acid.

Molecular Properties

Compound Name3-(3-methylsulfanyl-4-prop-2-ynoxyphenyl)propanoic acid
PubChem CID71413686
Molecular FormulaC13H14O3S
Molecular Weight250.32 g/mol
Exact Mass250.07
IUPAC Name3-(3-methylsulfanyl-4-prop-2-ynoxyphenyl)propanoic acid
SMILESC#CCOc1ccc(CCC(=O)O)cc1SC
InChIInChI=1S/C13H14O3S/c1-3-8-16-11-6-4-10(5-7-13(14)15)9-12(11)17-2/h1,4,6,9H,5,7-8H2,2H3,(H,14,15)
InChIKeyRIZGJZSLAZVIAF-UHFFFAOYSA-N
XLogP2.44
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.32
LogP ≤ 52.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-(4-methyl-3-methylsulfanylphenyl)butanoic acid
CID 117322469
3-[3,4-bis(prop-2-ynoxy)phenyl]-N-(1-cyanoethyl)propanamide
CID 58655007
methane;3-(3-methoxy-4-prop-2-ynoxyphenyl)-N-methylpropanamide
CID 143079492
3-[3,4-di(propan-2-yloxy)phenyl]propanoic acid
CID 82050366
N-(cyanomethyl)-3-(3-ethoxy-4-prop-2-ynoxyphenyl)propanamide
CID 142980584
N-(cyanomethyl)-3-[3-(fluoromethoxy)-4-prop-2-ynoxyphenyl]propanamide
CID 142980593
3-[4-(carboxymethoxy)-3-methoxyphenyl]propanoic acid
CID 121016138
3-(3-methyl-4-propan-2-yloxyphenyl)propanoic acid
CID 82051538
3-(2,6-difluoro-4-prop-2-ynoxyphenyl)propanoic acid
CID 178006970
3-(3-chloro-4-ethoxyphenyl)propanoic acid
CID 82052851
5-(2-carboxyethyl)-2-ethoxybenzoic acid
CID 82052360
3-(2-chloro-5-methoxy-4-prop-2-ynoxyphenyl)propanoic acid
CID 23114944

Frequently Asked Questions

What is the IUPAC name of 3-(3-methylsulfanyl-4-prop-2-ynoxyphenyl)propanoic acid?
The IUPAC name of 3-(3-methylsulfanyl-4-prop-2-ynoxyphenyl)propanoic acid (CID 71413686) is 3-(3-methylsulfanyl-4-prop-2-ynoxyphenyl)propanoic acid.
What is the SMILES notation for 3-(3-methylsulfanyl-4-prop-2-ynoxyphenyl)propanoic acid?
The canonical SMILES for 3-(3-methylsulfanyl-4-prop-2-ynoxyphenyl)propanoic acid is C#CCOc1ccc(CCC(=O)O)cc1SC.
What is the InChIKey of 3-(3-methylsulfanyl-4-prop-2-ynoxyphenyl)propanoic acid?
The InChIKey is RIZGJZSLAZVIAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14O3S/c1-3-8-16-11-6-4-10(5-7-13(14)15)9-12(11)17-2/h1,4,6,9H,5,7-8H2,2H3,(H,14,15).
What are the key properties of 3-(3-methylsulfanyl-4-prop-2-ynoxyphenyl)propanoic acid?
3-(3-methylsulfanyl-4-prop-2-ynoxyphenyl)propanoic acid has a molecular weight of 250.32 g/mol, XLogP of 2.44, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-methylsulfanyl-4-prop-2-ynoxyphenyl)propanoic acid is sourced from PubChem (CID 71413686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).