2-[2-(1,2-dihydroxy-3-sulfanylpropyl)phenoxy]acetic acid

C11H14O5S — CID 170820478

IUPAC2-[2-(1,2-dihydroxy-3-sulfanylpropyl)phenoxy]acetic acid
SMILESO=C(O)COc1ccccc1C(O)C(O)CS
InChIInChI=1S/C11H14O5S/c12-8(6-17)11(15)7-3-1-2-4-9(7)16-5-10(13)14/h1-4,8,11-12,15,17H,5-6H2,(H,13,14)
InChIKeyNWLWVDVMNCCZFS-UHFFFAOYSA-N
MW258.30 g/mol
LogP0.47
Rot. Bonds6

About 2-[2-(1,2-dihydroxy-3-sulfanylpropyl)phenoxy]acetic acid

2-[2-(1,2-dihydroxy-3-sulfanylpropyl)phenoxy]acetic acid (PubChem CID 170820478) has the molecular formula C11H14O5S and a molecular weight of 258.30 g/mol. Its IUPAC name is 2-[2-(1,2-dihydroxy-3-sulfanylpropyl)phenoxy]acetic acid.

Molecular Properties

Compound Name2-[2-(1,2-dihydroxy-3-sulfanylpropyl)phenoxy]acetic acid
PubChem CID170820478
Molecular FormulaC11H14O5S
Molecular Weight258.30 g/mol
Exact Mass258.06
IUPAC Name2-[2-(1,2-dihydroxy-3-sulfanylpropyl)phenoxy]acetic acid
SMILESO=C(O)COc1ccccc1C(O)C(O)CS
InChIInChI=1S/C11H14O5S/c12-8(6-17)11(15)7-3-1-2-4-9(7)16-5-10(13)14/h1-4,8,11-12,15,17H,5-6H2,(H,13,14)
InChIKeyNWLWVDVMNCCZFS-UHFFFAOYSA-N
XLogP0.47
TPSA86.99 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.30
LogP ≤ 50.47
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(1,2-dihydroxy-3-sulfanylpropyl)phenoxy]acetic acid?
The IUPAC name of 2-[2-(1,2-dihydroxy-3-sulfanylpropyl)phenoxy]acetic acid (CID 170820478) is 2-[2-(1,2-dihydroxy-3-sulfanylpropyl)phenoxy]acetic acid.
What is the SMILES notation for 2-[2-(1,2-dihydroxy-3-sulfanylpropyl)phenoxy]acetic acid?
The canonical SMILES for 2-[2-(1,2-dihydroxy-3-sulfanylpropyl)phenoxy]acetic acid is O=C(O)COc1ccccc1C(O)C(O)CS.
What is the InChIKey of 2-[2-(1,2-dihydroxy-3-sulfanylpropyl)phenoxy]acetic acid?
The InChIKey is NWLWVDVMNCCZFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14O5S/c12-8(6-17)11(15)7-3-1-2-4-9(7)16-5-10(13)14/h1-4,8,11-12,15,17H,5-6H2,(H,13,14).
What are the key properties of 2-[2-(1,2-dihydroxy-3-sulfanylpropyl)phenoxy]acetic acid?
2-[2-(1,2-dihydroxy-3-sulfanylpropyl)phenoxy]acetic acid has a molecular weight of 258.30 g/mol, XLogP of 0.47, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(1,2-dihydroxy-3-sulfanylpropyl)phenoxy]acetic acid is sourced from PubChem (CID 170820478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).