2-(3,5-dichloro-2-hydroxyphenyl)-2-hydroxyethanethial

C8H6Cl2O2S — CID 91880242

IUPAC2-(3,5-dichloro-2-hydroxyphenyl)-2-hydroxyethanethial
SMILESOc1c(Cl)cc(Cl)cc1C(O)C=S
InChIInChI=1S/C8H6Cl2O2S/c9-4-1-5(7(11)3-13)8(12)6(10)2-4/h1-3,7,11-12H
InChIKeyGDBZXADDMSGTSV-UHFFFAOYSA-N
MW237.11 g/mol
LogP2.73
Rot. Bonds2

About 2-(3,5-dichloro-2-hydroxyphenyl)-2-hydroxyethanethial

2-(3,5-dichloro-2-hydroxyphenyl)-2-hydroxyethanethial (PubChem CID 91880242) has the molecular formula C8H6Cl2O2S and a molecular weight of 237.11 g/mol. Its IUPAC name is 2-(3,5-dichloro-2-hydroxyphenyl)-2-hydroxyethanethial.

Molecular Properties

Compound Name2-(3,5-dichloro-2-hydroxyphenyl)-2-hydroxyethanethial
PubChem CID91880242
Molecular FormulaC8H6Cl2O2S
Molecular Weight237.11 g/mol
Exact Mass235.95
IUPAC Name2-(3,5-dichloro-2-hydroxyphenyl)-2-hydroxyethanethial
SMILESOc1c(Cl)cc(Cl)cc1C(O)C=S
InChIInChI=1S/C8H6Cl2O2S/c9-4-1-5(7(11)3-13)8(12)6(10)2-4/h1-3,7,11-12H
InChIKeyGDBZXADDMSGTSV-UHFFFAOYSA-N
XLogP2.73
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.11
LogP ≤ 52.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_aldehyd_A(3)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(3,5-dichloro-2-hydroxyphenyl)-2-hydroxyethanethial?
The IUPAC name of 2-(3,5-dichloro-2-hydroxyphenyl)-2-hydroxyethanethial (CID 91880242) is 2-(3,5-dichloro-2-hydroxyphenyl)-2-hydroxyethanethial.
What is the SMILES notation for 2-(3,5-dichloro-2-hydroxyphenyl)-2-hydroxyethanethial?
The canonical SMILES for 2-(3,5-dichloro-2-hydroxyphenyl)-2-hydroxyethanethial is Oc1c(Cl)cc(Cl)cc1C(O)C=S.
What is the InChIKey of 2-(3,5-dichloro-2-hydroxyphenyl)-2-hydroxyethanethial?
The InChIKey is GDBZXADDMSGTSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6Cl2O2S/c9-4-1-5(7(11)3-13)8(12)6(10)2-4/h1-3,7,11-12H.
What are the key properties of 2-(3,5-dichloro-2-hydroxyphenyl)-2-hydroxyethanethial?
2-(3,5-dichloro-2-hydroxyphenyl)-2-hydroxyethanethial has a molecular weight of 237.11 g/mol, XLogP of 2.73, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,5-dichloro-2-hydroxyphenyl)-2-hydroxyethanethial is sourced from PubChem (CID 91880242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).