6,7-dichloro-2-[(4-methylsulfanylphenyl)methylsulfinyl]-3-propan-2-ylquinoxaline

C19H18Cl2N2OS2 — CID 142006575

IUPAC6,7-dichloro-2-[(4-methylsulfanylphenyl)methylsulfinyl]-3-propan-2-ylquinoxaline
SMILESCSc1ccc(CS(=O)c2nc3cc(Cl)c(Cl)cc3nc2C(C)C)cc1
InChIInChI=1S/C19H18Cl2N2OS2/c1-11(2)18-19(23-17-9-15(21)14(20)8-16(17)22-18)26(24)10-12-4-6-13(25-3)7-5-12/h4-9,11H,10H2,1-3H3
InChIKeyLWIHMVCLTGZGCS-UHFFFAOYSA-N
MW425.41 g/mol
LogP6.09
Rot. Bonds5

About 6,7-dichloro-2-[(4-methylsulfanylphenyl)methylsulfinyl]-3-propan-2-ylquinoxaline

6,7-dichloro-2-[(4-methylsulfanylphenyl)methylsulfinyl]-3-propan-2-ylquinoxaline (PubChem CID 142006575) has the molecular formula C19H18Cl2N2OS2 and a molecular weight of 425.41 g/mol. Its IUPAC name is 6,7-dichloro-2-[(4-methylsulfanylphenyl)methylsulfinyl]-3-propan-2-ylquinoxaline.

Molecular Properties

Compound Name6,7-dichloro-2-[(4-methylsulfanylphenyl)methylsulfinyl]-3-propan-2-ylquinoxaline
PubChem CID142006575
Molecular FormulaC19H18Cl2N2OS2
Molecular Weight425.41 g/mol
Exact Mass424.02
IUPAC Name6,7-dichloro-2-[(4-methylsulfanylphenyl)methylsulfinyl]-3-propan-2-ylquinoxaline
SMILESCSc1ccc(CS(=O)c2nc3cc(Cl)c(Cl)cc3nc2C(C)C)cc1
InChIInChI=1S/C19H18Cl2N2OS2/c1-11(2)18-19(23-17-9-15(21)14(20)8-16(17)22-18)26(24)10-12-4-6-13(25-3)7-5-12/h4-9,11H,10H2,1-3H3
InChIKeyLWIHMVCLTGZGCS-UHFFFAOYSA-N
XLogP6.09
TPSA42.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.41
LogP ≤ 56.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6,7-dichloro-2-[(4-methylsulfanylphenyl)methylsulfinyl]-3-propan-2-ylquinoxaline?
The IUPAC name of 6,7-dichloro-2-[(4-methylsulfanylphenyl)methylsulfinyl]-3-propan-2-ylquinoxaline (CID 142006575) is 6,7-dichloro-2-[(4-methylsulfanylphenyl)methylsulfinyl]-3-propan-2-ylquinoxaline.
What is the SMILES notation for 6,7-dichloro-2-[(4-methylsulfanylphenyl)methylsulfinyl]-3-propan-2-ylquinoxaline?
The canonical SMILES for 6,7-dichloro-2-[(4-methylsulfanylphenyl)methylsulfinyl]-3-propan-2-ylquinoxaline is CSc1ccc(CS(=O)c2nc3cc(Cl)c(Cl)cc3nc2C(C)C)cc1.
What is the InChIKey of 6,7-dichloro-2-[(4-methylsulfanylphenyl)methylsulfinyl]-3-propan-2-ylquinoxaline?
The InChIKey is LWIHMVCLTGZGCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18Cl2N2OS2/c1-11(2)18-19(23-17-9-15(21)14(20)8-16(17)22-18)26(24)10-12-4-6-13(25-3)7-5-12/h4-9,11H,10H2,1-3H3.
What are the key properties of 6,7-dichloro-2-[(4-methylsulfanylphenyl)methylsulfinyl]-3-propan-2-ylquinoxaline?
6,7-dichloro-2-[(4-methylsulfanylphenyl)methylsulfinyl]-3-propan-2-ylquinoxaline has a molecular weight of 425.41 g/mol, XLogP of 6.09, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6,7-dichloro-2-[(4-methylsulfanylphenyl)methylsulfinyl]-3-propan-2-ylquinoxaline is sourced from PubChem (CID 142006575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).