2-(2,5-dihydroxyphenyl)sulfanyl-2-(2,3-dihydroxypropylsulfanyl)acetic acid

C11H14O6S2 — CID 87728882

IUPAC2-(2,5-dihydroxyphenyl)sulfanyl-2-(2,3-dihydroxypropylsulfanyl)acetic acid
SMILESO=C(O)C(SCC(O)CO)Sc1cc(O)ccc1O
InChIInChI=1S/C11H14O6S2/c12-4-7(14)5-18-11(10(16)17)19-9-3-6(13)1-2-8(9)15/h1-3,7,11-15H,4-5H2,(H,16,17)
InChIKeyTZCVEPLWVNXPLS-UHFFFAOYSA-N
MW306.36 g/mol
LogP0.69
Rot. Bonds7

About 2-(2,5-dihydroxyphenyl)sulfanyl-2-(2,3-dihydroxypropylsulfanyl)acetic acid

2-(2,5-dihydroxyphenyl)sulfanyl-2-(2,3-dihydroxypropylsulfanyl)acetic acid (PubChem CID 87728882) has the molecular formula C11H14O6S2 and a molecular weight of 306.36 g/mol. Its IUPAC name is 2-(2,5-dihydroxyphenyl)sulfanyl-2-(2,3-dihydroxypropylsulfanyl)acetic acid.

Molecular Properties

Compound Name2-(2,5-dihydroxyphenyl)sulfanyl-2-(2,3-dihydroxypropylsulfanyl)acetic acid
PubChem CID87728882
Molecular FormulaC11H14O6S2
Molecular Weight306.36 g/mol
Exact Mass306.02
IUPAC Name2-(2,5-dihydroxyphenyl)sulfanyl-2-(2,3-dihydroxypropylsulfanyl)acetic acid
SMILESO=C(O)C(SCC(O)CO)Sc1cc(O)ccc1O
InChIInChI=1S/C11H14O6S2/c12-4-7(14)5-18-11(10(16)17)19-9-3-6(13)1-2-8(9)15/h1-3,7,11-15H,4-5H2,(H,16,17)
InChIKeyTZCVEPLWVNXPLS-UHFFFAOYSA-N
XLogP0.69
TPSA118.22 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.36
LogP ≤ 50.69
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'hydroquinone', 'substructure': 'N/A'}

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Related Compounds

2-propan-2-ylsulfanylbenzene-1,4-diol
CID 86025548
2-(2,3-dihydroxypropylsulfanyl)-2-fluoroacetic acid
CID 79683120
2-amino-3-(3,4-dihydroxyphenyl)propanoic acid;propane-1,2,3-triol
CID 174893743
azane;benzene-1,3-diol;propane-1,2,3-triol;hydrofluoride
CID 174538918
3-[(2,5-dihydroxybenzoyl)amino]-2-hydroxypropanoic acid
CID 107721718
S-[3-(2,5-dihydroxyphenyl)-2,3-dihydroxypropyl] ethanethioate
CID 170823224
3-amino-4-(2,3-dihydroxypropylsulfanyl)-N,N-dimethylbenzamide
CID 82990247
2-(2,7-dihydroxynaphthalen-1-yl)propanoic acid
CID 117335936
3-[(2-amino-2-carboxyethyl)disulfanyl]-2-[1-(2,5-dihydroxyphenyl)ethylamino]-2-hydroxypropanoic acid
CID 140533933
3-(1-phenylethylsulfanyl)propane-1,2-diol
CID 79682648
N-(2,3-dihydroxypropyl)-2-fluoro-4-hydroxybenzamide
CID 107677052
(2S)-2-(2,5-dihydroxyanilino)propanoic acid
CID 69405550

Frequently Asked Questions

What is the IUPAC name of 2-(2,5-dihydroxyphenyl)sulfanyl-2-(2,3-dihydroxypropylsulfanyl)acetic acid?
The IUPAC name of 2-(2,5-dihydroxyphenyl)sulfanyl-2-(2,3-dihydroxypropylsulfanyl)acetic acid (CID 87728882) is 2-(2,5-dihydroxyphenyl)sulfanyl-2-(2,3-dihydroxypropylsulfanyl)acetic acid.
What is the SMILES notation for 2-(2,5-dihydroxyphenyl)sulfanyl-2-(2,3-dihydroxypropylsulfanyl)acetic acid?
The canonical SMILES for 2-(2,5-dihydroxyphenyl)sulfanyl-2-(2,3-dihydroxypropylsulfanyl)acetic acid is O=C(O)C(SCC(O)CO)Sc1cc(O)ccc1O.
What is the InChIKey of 2-(2,5-dihydroxyphenyl)sulfanyl-2-(2,3-dihydroxypropylsulfanyl)acetic acid?
The InChIKey is TZCVEPLWVNXPLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14O6S2/c12-4-7(14)5-18-11(10(16)17)19-9-3-6(13)1-2-8(9)15/h1-3,7,11-15H,4-5H2,(H,16,17).
What are the key properties of 2-(2,5-dihydroxyphenyl)sulfanyl-2-(2,3-dihydroxypropylsulfanyl)acetic acid?
2-(2,5-dihydroxyphenyl)sulfanyl-2-(2,3-dihydroxypropylsulfanyl)acetic acid has a molecular weight of 306.36 g/mol, XLogP of 0.69, 7 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,5-dihydroxyphenyl)sulfanyl-2-(2,3-dihydroxypropylsulfanyl)acetic acid is sourced from PubChem (CID 87728882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).