2-[2-(3-sulfanylprop-1-ynyl)phenoxy]acetic acid

C11H10O3S — CID 169487125

IUPAC2-[2-(3-sulfanylprop-1-ynyl)phenoxy]acetic acid
SMILESO=C(O)COc1ccccc1C#CCS
InChIInChI=1S/C11H10O3S/c12-11(13)8-14-10-6-2-1-4-9(10)5-3-7-15/h1-2,4,6,15H,7-8H2,(H,12,13)
InChIKeyAHNDRTMVSJPYSA-UHFFFAOYSA-N
MW222.26 g/mol
LogP1.43
Rot. Bonds3

About 2-[2-(3-sulfanylprop-1-ynyl)phenoxy]acetic acid

2-[2-(3-sulfanylprop-1-ynyl)phenoxy]acetic acid (PubChem CID 169487125) has the molecular formula C11H10O3S and a molecular weight of 222.26 g/mol. Its IUPAC name is 2-[2-(3-sulfanylprop-1-ynyl)phenoxy]acetic acid.

Molecular Properties

Compound Name2-[2-(3-sulfanylprop-1-ynyl)phenoxy]acetic acid
PubChem CID169487125
Molecular FormulaC11H10O3S
Molecular Weight222.26 g/mol
Exact Mass222.04
IUPAC Name2-[2-(3-sulfanylprop-1-ynyl)phenoxy]acetic acid
SMILESO=C(O)COc1ccccc1C#CCS
InChIInChI=1S/C11H10O3S/c12-11(13)8-14-10-6-2-1-4-9(10)5-3-7-15/h1-2,4,6,15H,7-8H2,(H,12,13)
InChIKeyAHNDRTMVSJPYSA-UHFFFAOYSA-N
XLogP1.43
TPSA46.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.26
LogP ≤ 51.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

2-[2-(4-chlorobut-1-ynyl)phenoxy]acetic acid
CID 170468289
2-[2-(carboxymethoxy)phenoxy]acetic acid;hydrate
CID 121199307
2-(3-sulfanylprop-1-ynyl)benzoic acid
CID 169486396
3-[2-(trifluoromethoxy)phenyl]prop-2-yne-1-thiol
CID 169487107
CID 131854846
CID 131854846
2-[2-(aminomethyl)phenoxy]acetic acid
CID 15103326
2-[2-(fluoromethyl)phenoxy]acetic acid
CID 70537240
2-[2-(1,2-dihydroxy-3-sulfanylpropyl)phenoxy]acetic acid
CID 170820478
2-[2-(anilinomethyl)phenoxy]acetic acid
CID 126116290
2-[2-(2-hydroxyacetyl)phenoxy]acetic acid
CID 23600039
2-(2-formylphenoxy)acetic acid;hydrate
CID 172655034
3-(2-bromophenyl)prop-2-yne-1-thiol
CID 169487572

Frequently Asked Questions

What is the IUPAC name of 2-[2-(3-sulfanylprop-1-ynyl)phenoxy]acetic acid?
The IUPAC name of 2-[2-(3-sulfanylprop-1-ynyl)phenoxy]acetic acid (CID 169487125) is 2-[2-(3-sulfanylprop-1-ynyl)phenoxy]acetic acid.
What is the SMILES notation for 2-[2-(3-sulfanylprop-1-ynyl)phenoxy]acetic acid?
The canonical SMILES for 2-[2-(3-sulfanylprop-1-ynyl)phenoxy]acetic acid is O=C(O)COc1ccccc1C#CCS.
What is the InChIKey of 2-[2-(3-sulfanylprop-1-ynyl)phenoxy]acetic acid?
The InChIKey is AHNDRTMVSJPYSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10O3S/c12-11(13)8-14-10-6-2-1-4-9(10)5-3-7-15/h1-2,4,6,15H,7-8H2,(H,12,13).
What are the key properties of 2-[2-(3-sulfanylprop-1-ynyl)phenoxy]acetic acid?
2-[2-(3-sulfanylprop-1-ynyl)phenoxy]acetic acid has a molecular weight of 222.26 g/mol, XLogP of 1.43, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3-sulfanylprop-1-ynyl)phenoxy]acetic acid is sourced from PubChem (CID 169487125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).