2-(3-hydroxyphenyl)ethanethial

C8H8OS — CID 54574917

IUPAC2-(3-hydroxyphenyl)ethanethial
SMILESOc1cccc(CC=S)c1
InChIInChI=1S/C8H8OS/c9-8-3-1-2-7(6-8)4-5-10/h1-3,5-6,9H,4H2
InChIKeyDFILNXMGSRJMTM-UHFFFAOYSA-N
MW152.22 g/mol
LogP1.93
Rot. Bonds2

About 2-(3-hydroxyphenyl)ethanethial

2-(3-hydroxyphenyl)ethanethial (PubChem CID 54574917) has the molecular formula C8H8OS and a molecular weight of 152.22 g/mol. Its IUPAC name is 2-(3-hydroxyphenyl)ethanethial.

Molecular Properties

Compound Name2-(3-hydroxyphenyl)ethanethial
PubChem CID54574917
Molecular FormulaC8H8OS
Molecular Weight152.22 g/mol
Exact Mass152.03
IUPAC Name2-(3-hydroxyphenyl)ethanethial
SMILESOc1cccc(CC=S)c1
InChIInChI=1S/C8H8OS/c9-8-3-1-2-7(6-8)4-5-10/h1-3,5-6,9H,4H2
InChIKeyDFILNXMGSRJMTM-UHFFFAOYSA-N
XLogP1.93
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500152.22
LogP ≤ 51.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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-hydroxyphenyl)ethanethial?
The IUPAC name of 2-(3-hydroxyphenyl)ethanethial (CID 54574917) is 2-(3-hydroxyphenyl)ethanethial.
What is the SMILES notation for 2-(3-hydroxyphenyl)ethanethial?
The canonical SMILES for 2-(3-hydroxyphenyl)ethanethial is Oc1cccc(CC=S)c1.
What is the InChIKey of 2-(3-hydroxyphenyl)ethanethial?
The InChIKey is DFILNXMGSRJMTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8OS/c9-8-3-1-2-7(6-8)4-5-10/h1-3,5-6,9H,4H2.
What are the key properties of 2-(3-hydroxyphenyl)ethanethial?
2-(3-hydroxyphenyl)ethanethial has a molecular weight of 152.22 g/mol, XLogP of 1.93, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-hydroxyphenyl)ethanethial is sourced from PubChem (CID 54574917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).