6-(1,2-dihydroxy-3-sulfanylpropyl)-1,3-benzodioxole-5-carbaldehyde

C11H12O5S — CID 170820622

IUPAC6-(1,2-dihydroxy-3-sulfanylpropyl)-1,3-benzodioxole-5-carbaldehyde
SMILESO=Cc1cc2c(cc1C(O)C(O)CS)OCO2
InChIInChI=1S/C11H12O5S/c12-3-6-1-9-10(16-5-15-9)2-7(6)11(14)8(13)4-17/h1-3,8,11,13-14,17H,4-5H2
InChIKeyNOGLLQXYUWQOSB-UHFFFAOYSA-N
MW256.28 g/mol
LogP0.55
Rot. Bonds4

About 6-(1,2-dihydroxy-3-sulfanylpropyl)-1,3-benzodioxole-5-carbaldehyde

6-(1,2-dihydroxy-3-sulfanylpropyl)-1,3-benzodioxole-5-carbaldehyde (PubChem CID 170820622) has the molecular formula C11H12O5S and a molecular weight of 256.28 g/mol. Its IUPAC name is 6-(1,2-dihydroxy-3-sulfanylpropyl)-1,3-benzodioxole-5-carbaldehyde.

Molecular Properties

Compound Name6-(1,2-dihydroxy-3-sulfanylpropyl)-1,3-benzodioxole-5-carbaldehyde
PubChem CID170820622
Molecular FormulaC11H12O5S
Molecular Weight256.28 g/mol
Exact Mass256.04
IUPAC Name6-(1,2-dihydroxy-3-sulfanylpropyl)-1,3-benzodioxole-5-carbaldehyde
SMILESO=Cc1cc2c(cc1C(O)C(O)CS)OCO2
InChIInChI=1S/C11H12O5S/c12-3-6-1-9-10(16-5-15-9)2-7(6)11(14)8(13)4-17/h1-3,8,11,13-14,17H,4-5H2
InChIKeyNOGLLQXYUWQOSB-UHFFFAOYSA-N
XLogP0.55
TPSA75.99 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.28
LogP ≤ 50.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[3-(6-formyl-1,3-benzodioxol-5-yl)-2,3-dihydroxypropyl]acetamide
CID 170830804
3-(6-formyl-1,3-benzodioxol-5-yl)-2,3-dihydroxypropanoic acid
CID 170824702
2-(1,2-dihydroxy-3-sulfanylpropyl)-4-methoxybenzaldehyde
CID 170820165
6-ethenyl-1,3-benzodioxole-5-carbaldehyde
CID 11159619
9H-fluoren-9-ylmethyl N-[4-(6-formyl-1,3-benzodioxol-5-yl)-3,4-dihydroxybutyl]carbamate
CID 171887379
6-fluoro-1,3-benzodioxole-5-carbaldehyde
CID 14384443
1-(6-bromo-1,3-benzodioxol-5-yl)propane-1,2,3-triol
CID 170819130
3-(1,2-dihydroxy-3-sulfanylpropyl)-4-hydroxybenzaldehyde
CID 170819742
4-(1,2-dihydroxy-3-sulfanylpropyl)-1H-indole-3-carbaldehyde
CID 170820672
5-[(6-formyl-1,3-benzodioxol-5-yl)oxy]pentanenitrile
CID 55011727
6-(5-hydroxypentoxy)-1,3-benzodioxole-5-carbaldehyde
CID 62228686
(1S)-1-(6-bromo-1,3-benzodioxol-5-yl)prop-2-en-1-ol
CID 130699884

Frequently Asked Questions

What is the IUPAC name of 6-(1,2-dihydroxy-3-sulfanylpropyl)-1,3-benzodioxole-5-carbaldehyde?
The IUPAC name of 6-(1,2-dihydroxy-3-sulfanylpropyl)-1,3-benzodioxole-5-carbaldehyde (CID 170820622) is 6-(1,2-dihydroxy-3-sulfanylpropyl)-1,3-benzodioxole-5-carbaldehyde.
What is the SMILES notation for 6-(1,2-dihydroxy-3-sulfanylpropyl)-1,3-benzodioxole-5-carbaldehyde?
The canonical SMILES for 6-(1,2-dihydroxy-3-sulfanylpropyl)-1,3-benzodioxole-5-carbaldehyde is O=Cc1cc2c(cc1C(O)C(O)CS)OCO2.
What is the InChIKey of 6-(1,2-dihydroxy-3-sulfanylpropyl)-1,3-benzodioxole-5-carbaldehyde?
The InChIKey is NOGLLQXYUWQOSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12O5S/c12-3-6-1-9-10(16-5-15-9)2-7(6)11(14)8(13)4-17/h1-3,8,11,13-14,17H,4-5H2.
What are the key properties of 6-(1,2-dihydroxy-3-sulfanylpropyl)-1,3-benzodioxole-5-carbaldehyde?
6-(1,2-dihydroxy-3-sulfanylpropyl)-1,3-benzodioxole-5-carbaldehyde has a molecular weight of 256.28 g/mol, XLogP of 0.55, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(1,2-dihydroxy-3-sulfanylpropyl)-1,3-benzodioxole-5-carbaldehyde is sourced from PubChem (CID 170820622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).