3-(2-hydroperoxyphenyl)sulfanyl-2-methoxypropanal

C10H12O4S — CID 142175527

IUPAC3-(2-hydroperoxyphenyl)sulfanyl-2-methoxypropanal
SMILESCOC(C=O)CSc1ccccc1OO
InChIInChI=1S/C10H12O4S/c1-13-8(6-11)7-15-10-5-3-2-4-9(10)14-12/h2-6,8,12H,7H2,1H3
InChIKeyWZRYHBUWJXNGKC-UHFFFAOYSA-N
MW228.27 g/mol
LogP1.84
Rot. Bonds6

About 3-(2-hydroperoxyphenyl)sulfanyl-2-methoxypropanal

3-(2-hydroperoxyphenyl)sulfanyl-2-methoxypropanal (PubChem CID 142175527) has the molecular formula C10H12O4S and a molecular weight of 228.27 g/mol. Its IUPAC name is 3-(2-hydroperoxyphenyl)sulfanyl-2-methoxypropanal.

Molecular Properties

Compound Name3-(2-hydroperoxyphenyl)sulfanyl-2-methoxypropanal
PubChem CID142175527
Molecular FormulaC10H12O4S
Molecular Weight228.27 g/mol
Exact Mass228.05
IUPAC Name3-(2-hydroperoxyphenyl)sulfanyl-2-methoxypropanal
SMILESCOC(C=O)CSc1ccccc1OO
InChIInChI=1S/C10H12O4S/c1-13-8(6-11)7-15-10-5-3-2-4-9(10)14-12/h2-6,8,12H,7H2,1H3
InChIKeyWZRYHBUWJXNGKC-UHFFFAOYSA-N
XLogP1.84
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.27
LogP ≤ 51.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Related Compounds

3-(2-hydroxyphenyl)-2-methoxypropanal
CID 105438622
methyl (2R)-3-(2-methoxyphenyl)sulfanyl-2-methylpropanoate
CID 59809197
(1-oxo-3-phenylsulfanylpropan-2-yl) acetate
CID 54446196
1-methoxy-2-[(E)-4-(2-methoxyphenyl)sulfanylbut-2-enyl]sulfanylbenzene
CID 60593855
1-(2,2-diethoxyethylsulfanyl)-2-methoxybenzene
CID 10106471
3-[[3-(2-methoxyphenyl)sulfanyl-2-methylpropyl]amino]propanoic acid
CID 154802130
(2R)-3-[tert-butyl(diphenyl)silyl]oxy-2-methoxypropanal
CID 11131691
4-(2-methoxyphenyl)sulfanyl-2-methylbut-2-enoic acid
CID 77075793
1-(2-methoxyphenyl)-2-(2-methoxyphenyl)sulfanyl-N-methylethanamine
CID 64627721
(2S)-3-(2-methoxyphenyl)sulfanyl-2-propoxypropan-1-ol
CID 125483316
(E)-6-(2-methoxyphenyl)sulfanylhex-3-en-2-one
CID 19902761
1-(2,2-dimethoxyethylsulfanyl)-2-methylbenzene
CID 66221073

Frequently Asked Questions

What is the IUPAC name of 3-(2-hydroperoxyphenyl)sulfanyl-2-methoxypropanal?
The IUPAC name of 3-(2-hydroperoxyphenyl)sulfanyl-2-methoxypropanal (CID 142175527) is 3-(2-hydroperoxyphenyl)sulfanyl-2-methoxypropanal.
What is the SMILES notation for 3-(2-hydroperoxyphenyl)sulfanyl-2-methoxypropanal?
The canonical SMILES for 3-(2-hydroperoxyphenyl)sulfanyl-2-methoxypropanal is COC(C=O)CSc1ccccc1OO.
What is the InChIKey of 3-(2-hydroperoxyphenyl)sulfanyl-2-methoxypropanal?
The InChIKey is WZRYHBUWJXNGKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12O4S/c1-13-8(6-11)7-15-10-5-3-2-4-9(10)14-12/h2-6,8,12H,7H2,1H3.
What are the key properties of 3-(2-hydroperoxyphenyl)sulfanyl-2-methoxypropanal?
3-(2-hydroperoxyphenyl)sulfanyl-2-methoxypropanal has a molecular weight of 228.27 g/mol, XLogP of 1.84, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-hydroperoxyphenyl)sulfanyl-2-methoxypropanal is sourced from PubChem (CID 142175527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).