2-(2,4-dichlorophenyl)ethanethial

C8H6Cl2S — CID 87622266

IUPAC2-(2,4-dichlorophenyl)ethanethial
SMILESS=CCc1ccc(Cl)cc1Cl
InChIInChI=1S/C8H6Cl2S/c9-7-2-1-6(3-4-11)8(10)5-7/h1-2,4-5H,3H2
InChIKeyCDNRGGKKPFBPTE-UHFFFAOYSA-N
MW205.11 g/mol
LogP3.54
Rot. Bonds2

About 2-(2,4-dichlorophenyl)ethanethial

2-(2,4-dichlorophenyl)ethanethial (PubChem CID 87622266) has the molecular formula C8H6Cl2S and a molecular weight of 205.11 g/mol. Its IUPAC name is 2-(2,4-dichlorophenyl)ethanethial.

Molecular Properties

Compound Name2-(2,4-dichlorophenyl)ethanethial
PubChem CID87622266
Molecular FormulaC8H6Cl2S
Molecular Weight205.11 g/mol
Exact Mass203.96
IUPAC Name2-(2,4-dichlorophenyl)ethanethial
SMILESS=CCc1ccc(Cl)cc1Cl
InChIInChI=1S/C8H6Cl2S/c9-7-2-1-6(3-4-11)8(10)5-7/h1-2,4-5H,3H2
InChIKeyCDNRGGKKPFBPTE-UHFFFAOYSA-N
XLogP3.54
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.11
LogP ≤ 53.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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-(2,4-dichlorophenyl)ethanethial?
The IUPAC name of 2-(2,4-dichlorophenyl)ethanethial (CID 87622266) is 2-(2,4-dichlorophenyl)ethanethial.
What is the SMILES notation for 2-(2,4-dichlorophenyl)ethanethial?
The canonical SMILES for 2-(2,4-dichlorophenyl)ethanethial is S=CCc1ccc(Cl)cc1Cl.
What is the InChIKey of 2-(2,4-dichlorophenyl)ethanethial?
The InChIKey is CDNRGGKKPFBPTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6Cl2S/c9-7-2-1-6(3-4-11)8(10)5-7/h1-2,4-5H,3H2.
What are the key properties of 2-(2,4-dichlorophenyl)ethanethial?
2-(2,4-dichlorophenyl)ethanethial has a molecular weight of 205.11 g/mol, XLogP of 3.54, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,4-dichlorophenyl)ethanethial is sourced from PubChem (CID 87622266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).