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

C11H14O4S — CID 170820165

IUPAC2-(1,2-dihydroxy-3-sulfanylpropyl)-4-methoxybenzaldehyde
SMILESCOc1ccc(C=O)c(C(O)C(O)CS)c1
InChIInChI=1S/C11H14O4S/c1-15-8-3-2-7(5-12)9(4-8)11(14)10(13)6-16/h2-5,10-11,13-14,16H,6H2,1H3
InChIKeyLMDCUZLCQRMYCO-UHFFFAOYSA-N
MW242.30 g/mol
LogP0.83
Rot. Bonds5

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

2-(1,2-dihydroxy-3-sulfanylpropyl)-4-methoxybenzaldehyde (PubChem CID 170820165) has the molecular formula C11H14O4S and a molecular weight of 242.30 g/mol. Its IUPAC name is 2-(1,2-dihydroxy-3-sulfanylpropyl)-4-methoxybenzaldehyde.

Molecular Properties

Compound Name2-(1,2-dihydroxy-3-sulfanylpropyl)-4-methoxybenzaldehyde
PubChem CID170820165
Molecular FormulaC11H14O4S
Molecular Weight242.30 g/mol
Exact Mass242.06
IUPAC Name2-(1,2-dihydroxy-3-sulfanylpropyl)-4-methoxybenzaldehyde
SMILESCOc1ccc(C=O)c(C(O)C(O)CS)c1
InChIInChI=1S/C11H14O4S/c1-15-8-3-2-7(5-12)9(4-8)11(14)10(13)6-16/h2-5,10-11,13-14,16H,6H2,1H3
InChIKeyLMDCUZLCQRMYCO-UHFFFAOYSA-N
XLogP0.83
TPSA66.76 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.30
LogP ≤ 50.83
H-Bond Donors ≤ 53
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-(2-formyl-5-methoxyphenyl)-3,4-dihydroxybutanoic acid
CID 171877964
1-(2-chloro-6-methoxyquinolin-3-yl)-3-sulfanylpropane-1,2-diol
CID 170821236
2-[1,2-dihydroxy-3-(methylamino)propyl]-5-methoxybenzaldehyde
CID 171858227
(2-formyl-5-methoxyphenyl)-methylborinic acid
CID 58916121
4-methoxy-2-(3-sulfanylprop-1-enyl)benzaldehyde
CID 169455417
6-(1,2-dihydroxy-3-sulfanylpropyl)-1,3-benzodioxole-5-carbaldehyde
CID 170820622
3-(2-formyl-4-methoxyphenyl)-2,3-dihydroxypropanenitrile
CID 171870516
1-(2,5-dimethoxyphenyl)butane-1,2-diol
CID 103454612
2-(fluoromethyl)-4-methoxybenzaldehyde
CID 141044211
1-(2-methoxy-5-methylphenyl)-3-sulfanylpropane-1,2-diol
CID 170819807
3-(1,2-dihydroxy-3-sulfanylpropyl)-4-hydroxybenzaldehyde
CID 170819742
3-bromo-1-(2-bromo-5-methoxyphenyl)propane-1,2-diol
CID 171861209

Frequently Asked Questions

What is the IUPAC name of 2-(1,2-dihydroxy-3-sulfanylpropyl)-4-methoxybenzaldehyde?
The IUPAC name of 2-(1,2-dihydroxy-3-sulfanylpropyl)-4-methoxybenzaldehyde (CID 170820165) is 2-(1,2-dihydroxy-3-sulfanylpropyl)-4-methoxybenzaldehyde.
What is the SMILES notation for 2-(1,2-dihydroxy-3-sulfanylpropyl)-4-methoxybenzaldehyde?
The canonical SMILES for 2-(1,2-dihydroxy-3-sulfanylpropyl)-4-methoxybenzaldehyde is COc1ccc(C=O)c(C(O)C(O)CS)c1.
What is the InChIKey of 2-(1,2-dihydroxy-3-sulfanylpropyl)-4-methoxybenzaldehyde?
The InChIKey is LMDCUZLCQRMYCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14O4S/c1-15-8-3-2-7(5-12)9(4-8)11(14)10(13)6-16/h2-5,10-11,13-14,16H,6H2,1H3.
What are the key properties of 2-(1,2-dihydroxy-3-sulfanylpropyl)-4-methoxybenzaldehyde?
2-(1,2-dihydroxy-3-sulfanylpropyl)-4-methoxybenzaldehyde has a molecular weight of 242.30 g/mol, XLogP of 0.83, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,2-dihydroxy-3-sulfanylpropyl)-4-methoxybenzaldehyde is sourced from PubChem (CID 170820165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).