2-[3-(1,2-dihydroxy-3-sulfanylpropyl)-4-hydroxyphenyl]acetic acid

C11H14O5S — CID 170820479

IUPAC2-[3-(1,2-dihydroxy-3-sulfanylpropyl)-4-hydroxyphenyl]acetic acid
SMILESO=C(O)Cc1ccc(O)c(C(O)C(O)CS)c1
InChIInChI=1S/C11H14O5S/c12-8-2-1-6(4-10(14)15)3-7(8)11(16)9(13)5-17/h1-3,9,11-13,16-17H,4-5H2,(H,14,15)
InChIKeyMMHYLKMPBQGEND-UHFFFAOYSA-N
MW258.29 g/mol
LogP0.34
Rot. Bonds5

About 2-[3-(1,2-dihydroxy-3-sulfanylpropyl)-4-hydroxyphenyl]acetic acid

2-[3-(1,2-dihydroxy-3-sulfanylpropyl)-4-hydroxyphenyl]acetic acid (PubChem CID 170820479) has the molecular formula C11H14O5S and a molecular weight of 258.29 g/mol. Its IUPAC name is 2-[3-(1,2-dihydroxy-3-sulfanylpropyl)-4-hydroxyphenyl]acetic acid.

Molecular Properties

Compound Name2-[3-(1,2-dihydroxy-3-sulfanylpropyl)-4-hydroxyphenyl]acetic acid
PubChem CID170820479
Molecular FormulaC11H14O5S
Molecular Weight258.29 g/mol
Exact Mass258.06
IUPAC Name2-[3-(1,2-dihydroxy-3-sulfanylpropyl)-4-hydroxyphenyl]acetic acid
SMILESO=C(O)Cc1ccc(O)c(C(O)C(O)CS)c1
InChIInChI=1S/C11H14O5S/c12-8-2-1-6(4-10(14)15)3-7(8)11(16)9(13)5-17/h1-3,9,11-13,16-17H,4-5H2,(H,14,15)
InChIKeyMMHYLKMPBQGEND-UHFFFAOYSA-N
XLogP0.34
TPSA97.99 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.29
LogP ≤ 50.34
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-(1,2-dihydroxy-3-sulfanylpropyl)-4-hydroxybenzaldehyde
CID 170819742
2-(3,4-dihydroxyphenyl)acetic acid
CID 547
4-[5-(carboxymethyl)-2-methoxyphenyl]-3,4-dihydroxybutanoic acid
CID 171878567
2-[4-methoxy-3-(1,2,3-trihydroxypropyl)phenyl]acetic acid
CID 170818730
2-[4-(3-amino-1,2-dihydroxypropyl)-3-fluorophenyl]acetic acid
CID 170828561
2-[3-(3-chloro-1,2-dihydroxypropyl)-4-methoxyphenyl]acetic acid
CID 171862925
3-(3-amino-1,2-dihydroxypropyl)-4-hydroxybenzoic acid
CID 170828381
2-[3-(1,2-dihydroxy-4-methoxy-4-oxobutyl)-4-fluorophenyl]acetic acid
CID 171896129
4-(5-formyl-2-hydroxyphenyl)-3,4-dihydroxybutanoic acid
CID 171877541
4-hydroxy-3-(1,2,3-trihydroxypropyl)benzoic acid
CID 170818202
2-[4-[(1S)-1-amino-2-hydroxyethyl]-3-hydroxyphenyl]acetic acid
CID 66514515
2-[4-hydroxy-3-(2-oxoethyl)phenyl]acetic acid
CID 19857297

Frequently Asked Questions

What is the IUPAC name of 2-[3-(1,2-dihydroxy-3-sulfanylpropyl)-4-hydroxyphenyl]acetic acid?
The IUPAC name of 2-[3-(1,2-dihydroxy-3-sulfanylpropyl)-4-hydroxyphenyl]acetic acid (CID 170820479) is 2-[3-(1,2-dihydroxy-3-sulfanylpropyl)-4-hydroxyphenyl]acetic acid.
What is the SMILES notation for 2-[3-(1,2-dihydroxy-3-sulfanylpropyl)-4-hydroxyphenyl]acetic acid?
The canonical SMILES for 2-[3-(1,2-dihydroxy-3-sulfanylpropyl)-4-hydroxyphenyl]acetic acid is O=C(O)Cc1ccc(O)c(C(O)C(O)CS)c1.
What is the InChIKey of 2-[3-(1,2-dihydroxy-3-sulfanylpropyl)-4-hydroxyphenyl]acetic acid?
The InChIKey is MMHYLKMPBQGEND-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14O5S/c12-8-2-1-6(4-10(14)15)3-7(8)11(16)9(13)5-17/h1-3,9,11-13,16-17H,4-5H2,(H,14,15).
What are the key properties of 2-[3-(1,2-dihydroxy-3-sulfanylpropyl)-4-hydroxyphenyl]acetic acid?
2-[3-(1,2-dihydroxy-3-sulfanylpropyl)-4-hydroxyphenyl]acetic acid has a molecular weight of 258.29 g/mol, XLogP of 0.34, 5 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(1,2-dihydroxy-3-sulfanylpropyl)-4-hydroxyphenyl]acetic acid is sourced from PubChem (CID 170820479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).