(Z)-1,4-bis(3,4-dichlorophenyl)-2-methylsulfanylbut-2-ene-1,4-dione

C17H10Cl4O2S — CID 102573926

IUPAC(Z)-1,4-bis(3,4-dichlorophenyl)-2-methylsulfanylbut-2-ene-1,4-dione
SMILESCS/C(=C\C(=O)c1ccc(Cl)c(Cl)c1)C(=O)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C17H10Cl4O2S/c1-24-16(17(23)10-3-5-12(19)14(21)7-10)8-15(22)9-2-4-11(18)13(20)6-9/h2-8H,1H3/b16-8-
InChIKeyPRMOXJQHICWDRI-PXNMLYILSA-N
MW420.14 g/mol
LogP6.61
Rot. Bonds5

About (Z)-1,4-bis(3,4-dichlorophenyl)-2-methylsulfanylbut-2-ene-1,4-dione

(Z)-1,4-bis(3,4-dichlorophenyl)-2-methylsulfanylbut-2-ene-1,4-dione (PubChem CID 102573926) has the molecular formula C17H10Cl4O2S and a molecular weight of 420.14 g/mol. Its IUPAC name is (Z)-1,4-bis(3,4-dichlorophenyl)-2-methylsulfanylbut-2-ene-1,4-dione.

Molecular Properties

Compound Name(Z)-1,4-bis(3,4-dichlorophenyl)-2-methylsulfanylbut-2-ene-1,4-dione
PubChem CID102573926
Molecular FormulaC17H10Cl4O2S
Molecular Weight420.14 g/mol
Exact Mass417.92
IUPAC Name(Z)-1,4-bis(3,4-dichlorophenyl)-2-methylsulfanylbut-2-ene-1,4-dione
SMILESCS/C(=C\C(=O)c1ccc(Cl)c(Cl)c1)C(=O)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C17H10Cl4O2S/c1-24-16(17(23)10-3-5-12(19)14(21)7-10)8-15(22)9-2-4-11(18)13(20)6-9/h2-8H,1H3/b16-8-
InChIKeyPRMOXJQHICWDRI-PXNMLYILSA-N
XLogP6.61
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.14
LogP ≤ 56.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (Z)-1,4-bis(3,4-dichlorophenyl)-2-methylsulfanylbut-2-ene-1,4-dione?
The IUPAC name of (Z)-1,4-bis(3,4-dichlorophenyl)-2-methylsulfanylbut-2-ene-1,4-dione (CID 102573926) is (Z)-1,4-bis(3,4-dichlorophenyl)-2-methylsulfanylbut-2-ene-1,4-dione.
What is the SMILES notation for (Z)-1,4-bis(3,4-dichlorophenyl)-2-methylsulfanylbut-2-ene-1,4-dione?
The canonical SMILES for (Z)-1,4-bis(3,4-dichlorophenyl)-2-methylsulfanylbut-2-ene-1,4-dione is CS/C(=C\C(=O)c1ccc(Cl)c(Cl)c1)C(=O)c1ccc(Cl)c(Cl)c1.
What is the InChIKey of (Z)-1,4-bis(3,4-dichlorophenyl)-2-methylsulfanylbut-2-ene-1,4-dione?
The InChIKey is PRMOXJQHICWDRI-PXNMLYILSA-N. The full InChI is InChI=1S/C17H10Cl4O2S/c1-24-16(17(23)10-3-5-12(19)14(21)7-10)8-15(22)9-2-4-11(18)13(20)6-9/h2-8H,1H3/b16-8-.
What are the key properties of (Z)-1,4-bis(3,4-dichlorophenyl)-2-methylsulfanylbut-2-ene-1,4-dione?
(Z)-1,4-bis(3,4-dichlorophenyl)-2-methylsulfanylbut-2-ene-1,4-dione has a molecular weight of 420.14 g/mol, XLogP of 6.61, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-1,4-bis(3,4-dichlorophenyl)-2-methylsulfanylbut-2-ene-1,4-dione is sourced from PubChem (CID 102573926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).