1-(3-methylphenyl)-3-[(2,3,5,6-tetrachloro-4-pyridinyl)sulfanyl]prop-2-en-1-one

C15H9Cl4NOS — CID 5068538

IUPAC1-(3-methylphenyl)-3-[(2,3,5,6-tetrachloro-4-pyridinyl)sulfanyl]prop-2-en-1-one
SMILESCc1cccc(C(=O)C=CSc2c(Cl)c(Cl)nc(Cl)c2Cl)c1
InChIInChI=1S/C15H9Cl4NOS/c1-8-3-2-4-9(7-8)10(21)5-6-22-13-11(16)14(18)20-15(19)12(13)17/h2-7H,1H3
InChIKeyUNFREHSLINKHMR-UHFFFAOYSA-N
MW393.12 g/mol
LogP6.49
Rot. Bonds4

About 1-(3-methylphenyl)-3-[(2,3,5,6-tetrachloro-4-pyridinyl)sulfanyl]prop-2-en-1-one

1-(3-methylphenyl)-3-[(2,3,5,6-tetrachloro-4-pyridinyl)sulfanyl]prop-2-en-1-one (PubChem CID 5068538) has the molecular formula C15H9Cl4NOS and a molecular weight of 393.12 g/mol. Its IUPAC name is 1-(3-methylphenyl)-3-[(2,3,5,6-tetrachloro-4-pyridinyl)sulfanyl]prop-2-en-1-one.

Molecular Properties

Compound Name1-(3-methylphenyl)-3-[(2,3,5,6-tetrachloro-4-pyridinyl)sulfanyl]prop-2-en-1-one
PubChem CID5068538
Molecular FormulaC15H9Cl4NOS
Molecular Weight393.12 g/mol
Exact Mass390.92
IUPAC Name1-(3-methylphenyl)-3-[(2,3,5,6-tetrachloro-4-pyridinyl)sulfanyl]prop-2-en-1-one
SMILESCc1cccc(C(=O)C=CSc2c(Cl)c(Cl)nc(Cl)c2Cl)c1
InChIInChI=1S/C15H9Cl4NOS/c1-8-3-2-4-9(7-8)10(21)5-6-22-13-11(16)14(18)20-15(19)12(13)17/h2-7H,1H3
InChIKeyUNFREHSLINKHMR-UHFFFAOYSA-N
XLogP6.49
TPSA29.96 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500393.12
LogP ≤ 56.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(3-methylphenyl)-3-[(2,3,5,6-tetrachloro-4-pyridinyl)sulfanyl]prop-2-en-1-one?
The IUPAC name of 1-(3-methylphenyl)-3-[(2,3,5,6-tetrachloro-4-pyridinyl)sulfanyl]prop-2-en-1-one (CID 5068538) is 1-(3-methylphenyl)-3-[(2,3,5,6-tetrachloro-4-pyridinyl)sulfanyl]prop-2-en-1-one.
What is the SMILES notation for 1-(3-methylphenyl)-3-[(2,3,5,6-tetrachloro-4-pyridinyl)sulfanyl]prop-2-en-1-one?
The canonical SMILES for 1-(3-methylphenyl)-3-[(2,3,5,6-tetrachloro-4-pyridinyl)sulfanyl]prop-2-en-1-one is Cc1cccc(C(=O)C=CSc2c(Cl)c(Cl)nc(Cl)c2Cl)c1.
What is the InChIKey of 1-(3-methylphenyl)-3-[(2,3,5,6-tetrachloro-4-pyridinyl)sulfanyl]prop-2-en-1-one?
The InChIKey is UNFREHSLINKHMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H9Cl4NOS/c1-8-3-2-4-9(7-8)10(21)5-6-22-13-11(16)14(18)20-15(19)12(13)17/h2-7H,1H3.
What are the key properties of 1-(3-methylphenyl)-3-[(2,3,5,6-tetrachloro-4-pyridinyl)sulfanyl]prop-2-en-1-one?
1-(3-methylphenyl)-3-[(2,3,5,6-tetrachloro-4-pyridinyl)sulfanyl]prop-2-en-1-one has a molecular weight of 393.12 g/mol, XLogP of 6.49, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methylphenyl)-3-[(2,3,5,6-tetrachloro-4-pyridinyl)sulfanyl]prop-2-en-1-one is sourced from PubChem (CID 5068538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).