2-[(3-hydroxy-4-iodophenyl)methylsulfanyl]-2-methylpropanal

C11H13IO2S — CID 89173547

IUPAC2-[(3-hydroxy-4-iodophenyl)methylsulfanyl]-2-methylpropanal
SMILESCC(C)(C=O)SCc1ccc(I)c(O)c1
InChIInChI=1S/C11H13IO2S/c1-11(2,7-13)15-6-8-3-4-9(12)10(14)5-8/h3-5,7,14H,6H2,1-2H3
InChIKeyJAYYNSACCXRCED-UHFFFAOYSA-N
MW336.19 g/mol
LogP3.21
Rot. Bonds4

About 2-[(3-hydroxy-4-iodophenyl)methylsulfanyl]-2-methylpropanal

2-[(3-hydroxy-4-iodophenyl)methylsulfanyl]-2-methylpropanal (PubChem CID 89173547) has the molecular formula C11H13IO2S and a molecular weight of 336.19 g/mol. Its IUPAC name is 2-[(3-hydroxy-4-iodophenyl)methylsulfanyl]-2-methylpropanal.

Molecular Properties

Compound Name2-[(3-hydroxy-4-iodophenyl)methylsulfanyl]-2-methylpropanal
PubChem CID89173547
Molecular FormulaC11H13IO2S
Molecular Weight336.19 g/mol
Exact Mass335.97
IUPAC Name2-[(3-hydroxy-4-iodophenyl)methylsulfanyl]-2-methylpropanal
SMILESCC(C)(C=O)SCc1ccc(I)c(O)c1
InChIInChI=1S/C11H13IO2S/c1-11(2,7-13)15-6-8-3-4-9(12)10(14)5-8/h3-5,7,14H,6H2,1-2H3
InChIKeyJAYYNSACCXRCED-UHFFFAOYSA-N
XLogP3.21
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.19
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-ethyl-2-iodophenol
CID 22996199
2-iodo-5-pentadecylphenol
CID 11953466
ethyl 2-[(4-chloro-3-hydroxyphenyl)methylsulfanyl]-2-methylpropanoate
CID 68837912
2-bromo-5-(methylsulfanylmethyl)phenol
CID 117220643
1-(tert-butylsulfanylmethyl)-4-iodobenzene
CID 65490938
3-hydroxy-4-iodo-N-(3-methylpentan-3-yl)benzamide
CID 104628403
actinium;2,5-diiodophenol
CID 59887168
N-ethyl-3-hydroxy-4-iodo-N-(2,2,2-trifluoroethyl)benzamide
CID 104627951
2-hydroxy-3-[(3-hydroxy-4-iodobenzoyl)amino]-2-methylpropanoic acid
CID 114103306
3-hydroxy-4-iodo-N-[2-(trifluoromethylsulfanyl)ethyl]benzamide
CID 104627726
N-[(4-fluorophenyl)methyl]-3-hydroxy-4-iodo-N-methylbenzamide
CID 104627427
3-hydroxy-N-(1-hydroxy-4,4-dimethylpentan-3-yl)-4-iodobenzamide
CID 104630338

Frequently Asked Questions

What is the IUPAC name of 2-[(3-hydroxy-4-iodophenyl)methylsulfanyl]-2-methylpropanal?
The IUPAC name of 2-[(3-hydroxy-4-iodophenyl)methylsulfanyl]-2-methylpropanal (CID 89173547) is 2-[(3-hydroxy-4-iodophenyl)methylsulfanyl]-2-methylpropanal.
What is the SMILES notation for 2-[(3-hydroxy-4-iodophenyl)methylsulfanyl]-2-methylpropanal?
The canonical SMILES for 2-[(3-hydroxy-4-iodophenyl)methylsulfanyl]-2-methylpropanal is CC(C)(C=O)SCc1ccc(I)c(O)c1.
What is the InChIKey of 2-[(3-hydroxy-4-iodophenyl)methylsulfanyl]-2-methylpropanal?
The InChIKey is JAYYNSACCXRCED-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13IO2S/c1-11(2,7-13)15-6-8-3-4-9(12)10(14)5-8/h3-5,7,14H,6H2,1-2H3.
What are the key properties of 2-[(3-hydroxy-4-iodophenyl)methylsulfanyl]-2-methylpropanal?
2-[(3-hydroxy-4-iodophenyl)methylsulfanyl]-2-methylpropanal has a molecular weight of 336.19 g/mol, XLogP of 3.21, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-hydroxy-4-iodophenyl)methylsulfanyl]-2-methylpropanal is sourced from PubChem (CID 89173547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).