3-(1,2-dihydroxy-3-sulfanylpropyl)-4-hydroxybenzaldehyde

C10H12O4S — CID 170819742

IUPAC3-(1,2-dihydroxy-3-sulfanylpropyl)-4-hydroxybenzaldehyde
SMILESO=Cc1ccc(O)c(C(O)C(O)CS)c1
InChIInChI=1S/C10H12O4S/c11-4-6-1-2-8(12)7(3-6)10(14)9(13)5-15/h1-4,9-10,12-15H,5H2
InChIKeyOKAKZXKYAYUCEI-UHFFFAOYSA-N
MW228.27 g/mol
LogP0.53
Rot. Bonds4

About 3-(1,2-dihydroxy-3-sulfanylpropyl)-4-hydroxybenzaldehyde

3-(1,2-dihydroxy-3-sulfanylpropyl)-4-hydroxybenzaldehyde (PubChem CID 170819742) has the molecular formula C10H12O4S and a molecular weight of 228.27 g/mol. Its IUPAC name is 3-(1,2-dihydroxy-3-sulfanylpropyl)-4-hydroxybenzaldehyde.

Molecular Properties

Compound Name3-(1,2-dihydroxy-3-sulfanylpropyl)-4-hydroxybenzaldehyde
PubChem CID170819742
Molecular FormulaC10H12O4S
Molecular Weight228.27 g/mol
Exact Mass228.05
IUPAC Name3-(1,2-dihydroxy-3-sulfanylpropyl)-4-hydroxybenzaldehyde
SMILESO=Cc1ccc(O)c(C(O)C(O)CS)c1
InChIInChI=1S/C10H12O4S/c11-4-6-1-2-8(12)7(3-6)10(14)9(13)5-15/h1-4,9-10,12-15H,5H2
InChIKeyOKAKZXKYAYUCEI-UHFFFAOYSA-N
XLogP0.53
TPSA77.76 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.27
LogP ≤ 50.53
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-(5-formyl-2-hydroxyphenyl)-3,4-dihydroxybutanoic acid
CID 171877541
2-[3-(1,2-dihydroxy-3-sulfanylpropyl)-4-hydroxyphenyl]acetic acid
CID 170820479
3-(1,2-dihydroxy-4-sulfanylbutyl)-4-fluorobenzaldehyde
CID 171874000
3-(3-amino-1,2-dihydroxypropyl)-4-fluorobenzaldehyde
CID 170827947
3-(3-chloro-1,2-dihydroxypropyl)-4-methylbenzaldehyde
CID 171861977
2-(1,2-dihydroxy-3-sulfanylpropyl)-4-methoxybenzaldehyde
CID 170820165
4-(4-formyl-2-hydroxyphenyl)-3-hydroxybenzaldehyde
CID 176967469
6-(1,2-dihydroxy-3-sulfanylpropyl)-1,3-benzodioxole-5-carbaldehyde
CID 170820622
actinium;3,4-dihydroxybenzaldehyde;4-ethenylbenzene-1,2-diol
CID 160848068
1-(2-hydroxy-5-nitrophenyl)-4-sulfanylbutane-1,2-diol
CID 171874590
3-(4-azido-1,2-dihydroxybutyl)-4-methylbenzaldehyde
CID 171879408
N-[4-(2-chloro-5-formylphenyl)-3,4-dihydroxybutyl]acetamide
CID 171882953

Frequently Asked Questions

What is the IUPAC name of 3-(1,2-dihydroxy-3-sulfanylpropyl)-4-hydroxybenzaldehyde?
The IUPAC name of 3-(1,2-dihydroxy-3-sulfanylpropyl)-4-hydroxybenzaldehyde (CID 170819742) is 3-(1,2-dihydroxy-3-sulfanylpropyl)-4-hydroxybenzaldehyde.
What is the SMILES notation for 3-(1,2-dihydroxy-3-sulfanylpropyl)-4-hydroxybenzaldehyde?
The canonical SMILES for 3-(1,2-dihydroxy-3-sulfanylpropyl)-4-hydroxybenzaldehyde is O=Cc1ccc(O)c(C(O)C(O)CS)c1.
What is the InChIKey of 3-(1,2-dihydroxy-3-sulfanylpropyl)-4-hydroxybenzaldehyde?
The InChIKey is OKAKZXKYAYUCEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12O4S/c11-4-6-1-2-8(12)7(3-6)10(14)9(13)5-15/h1-4,9-10,12-15H,5H2.
What are the key properties of 3-(1,2-dihydroxy-3-sulfanylpropyl)-4-hydroxybenzaldehyde?
3-(1,2-dihydroxy-3-sulfanylpropyl)-4-hydroxybenzaldehyde has a molecular weight of 228.27 g/mol, XLogP of 0.53, 4 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,2-dihydroxy-3-sulfanylpropyl)-4-hydroxybenzaldehyde is sourced from PubChem (CID 170819742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).