3-(4-chloro-2,5-dimethylphenyl)sulfanyl-1-(5-chloro-3-methyl-1-benzothiophen-2-yl)propan-1-one

C20H18Cl2OS2 — CID 2824146

IUPAC3-(4-chloro-2,5-dimethylphenyl)sulfanyl-1-(5-chloro-3-methyl-1-benzothiophen-2-yl)propan-1-one
SMILESCc1cc(SCCC(=O)c2sc3ccc(Cl)cc3c2C)c(C)cc1Cl
InChIInChI=1S/C20H18Cl2OS2/c1-11-9-19(12(2)8-16(11)22)24-7-6-17(23)20-13(3)15-10-14(21)4-5-18(15)25-20/h4-5,8-10H,6-7H2,1-3H3
InChIKeyLABSZLFEMJHJRK-UHFFFAOYSA-N
MW409.40 g/mol
LogP7.50
Rot. Bonds5

About 3-(4-chloro-2,5-dimethylphenyl)sulfanyl-1-(5-chloro-3-methyl-1-benzothiophen-2-yl)propan-1-one

3-(4-chloro-2,5-dimethylphenyl)sulfanyl-1-(5-chloro-3-methyl-1-benzothiophen-2-yl)propan-1-one (PubChem CID 2824146) has the molecular formula C20H18Cl2OS2 and a molecular weight of 409.40 g/mol. Its IUPAC name is 3-(4-chloro-2,5-dimethylphenyl)sulfanyl-1-(5-chloro-3-methyl-1-benzothiophen-2-yl)propan-1-one.

Molecular Properties

Compound Name3-(4-chloro-2,5-dimethylphenyl)sulfanyl-1-(5-chloro-3-methyl-1-benzothiophen-2-yl)propan-1-one
PubChem CID2824146
Molecular FormulaC20H18Cl2OS2
Molecular Weight409.40 g/mol
Exact Mass408.02
IUPAC Name3-(4-chloro-2,5-dimethylphenyl)sulfanyl-1-(5-chloro-3-methyl-1-benzothiophen-2-yl)propan-1-one
SMILESCc1cc(SCCC(=O)c2sc3ccc(Cl)cc3c2C)c(C)cc1Cl
InChIInChI=1S/C20H18Cl2OS2/c1-11-9-19(12(2)8-16(11)22)24-7-6-17(23)20-13(3)15-10-14(21)4-5-18(15)25-20/h4-5,8-10H,6-7H2,1-3H3
InChIKeyLABSZLFEMJHJRK-UHFFFAOYSA-N
XLogP7.50
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500409.40
LogP ≤ 57.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(4-chloro-2,5-dimethylphenyl)sulfanyl-1-(5-chloro-3-methyl-1-benzothiophen-2-yl)propan-1-one?
The IUPAC name of 3-(4-chloro-2,5-dimethylphenyl)sulfanyl-1-(5-chloro-3-methyl-1-benzothiophen-2-yl)propan-1-one (CID 2824146) is 3-(4-chloro-2,5-dimethylphenyl)sulfanyl-1-(5-chloro-3-methyl-1-benzothiophen-2-yl)propan-1-one.
What is the SMILES notation for 3-(4-chloro-2,5-dimethylphenyl)sulfanyl-1-(5-chloro-3-methyl-1-benzothiophen-2-yl)propan-1-one?
The canonical SMILES for 3-(4-chloro-2,5-dimethylphenyl)sulfanyl-1-(5-chloro-3-methyl-1-benzothiophen-2-yl)propan-1-one is Cc1cc(SCCC(=O)c2sc3ccc(Cl)cc3c2C)c(C)cc1Cl.
What is the InChIKey of 3-(4-chloro-2,5-dimethylphenyl)sulfanyl-1-(5-chloro-3-methyl-1-benzothiophen-2-yl)propan-1-one?
The InChIKey is LABSZLFEMJHJRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18Cl2OS2/c1-11-9-19(12(2)8-16(11)22)24-7-6-17(23)20-13(3)15-10-14(21)4-5-18(15)25-20/h4-5,8-10H,6-7H2,1-3H3.
What are the key properties of 3-(4-chloro-2,5-dimethylphenyl)sulfanyl-1-(5-chloro-3-methyl-1-benzothiophen-2-yl)propan-1-one?
3-(4-chloro-2,5-dimethylphenyl)sulfanyl-1-(5-chloro-3-methyl-1-benzothiophen-2-yl)propan-1-one has a molecular weight of 409.40 g/mol, XLogP of 7.50, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chloro-2,5-dimethylphenyl)sulfanyl-1-(5-chloro-3-methyl-1-benzothiophen-2-yl)propan-1-one is sourced from PubChem (CID 2824146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).