4-[(3,4-dichlorophenyl)methylsulfanyl]-2-methylquinazoline

C16H12Cl2N2S — CID 7210038

IUPAC4-[(3,4-dichlorophenyl)methylsulfanyl]-2-methylquinazoline
SMILESCc1nc(SCc2ccc(Cl)c(Cl)c2)c2ccccc2n1
InChIInChI=1S/C16H12Cl2N2S/c1-10-19-15-5-3-2-4-12(15)16(20-10)21-9-11-6-7-13(17)14(18)8-11/h2-8H,9H2,1H3
InChIKeyCKKWKJYDMDWJIA-UHFFFAOYSA-N
MW335.26 g/mol
LogP5.54
Rot. Bonds3

About 4-[(3,4-dichlorophenyl)methylsulfanyl]-2-methylquinazoline

4-[(3,4-dichlorophenyl)methylsulfanyl]-2-methylquinazoline (PubChem CID 7210038) has the molecular formula C16H12Cl2N2S and a molecular weight of 335.26 g/mol. Its IUPAC name is 4-[(3,4-dichlorophenyl)methylsulfanyl]-2-methylquinazoline.

Molecular Properties

Compound Name4-[(3,4-dichlorophenyl)methylsulfanyl]-2-methylquinazoline
PubChem CID7210038
Molecular FormulaC16H12Cl2N2S
Molecular Weight335.26 g/mol
Exact Mass334.01
IUPAC Name4-[(3,4-dichlorophenyl)methylsulfanyl]-2-methylquinazoline
SMILESCc1nc(SCc2ccc(Cl)c(Cl)c2)c2ccccc2n1
InChIInChI=1S/C16H12Cl2N2S/c1-10-19-15-5-3-2-4-12(15)16(20-10)21-9-11-6-7-13(17)14(18)8-11/h2-8H,9H2,1H3
InChIKeyCKKWKJYDMDWJIA-UHFFFAOYSA-N
XLogP5.54
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500335.26
LogP ≤ 55.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[(3,4-dichlorophenyl)methylsulfanyl]-2-methylquinazoline?
The IUPAC name of 4-[(3,4-dichlorophenyl)methylsulfanyl]-2-methylquinazoline (CID 7210038) is 4-[(3,4-dichlorophenyl)methylsulfanyl]-2-methylquinazoline.
What is the SMILES notation for 4-[(3,4-dichlorophenyl)methylsulfanyl]-2-methylquinazoline?
The canonical SMILES for 4-[(3,4-dichlorophenyl)methylsulfanyl]-2-methylquinazoline is Cc1nc(SCc2ccc(Cl)c(Cl)c2)c2ccccc2n1.
What is the InChIKey of 4-[(3,4-dichlorophenyl)methylsulfanyl]-2-methylquinazoline?
The InChIKey is CKKWKJYDMDWJIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12Cl2N2S/c1-10-19-15-5-3-2-4-12(15)16(20-10)21-9-11-6-7-13(17)14(18)8-11/h2-8H,9H2,1H3.
What are the key properties of 4-[(3,4-dichlorophenyl)methylsulfanyl]-2-methylquinazoline?
4-[(3,4-dichlorophenyl)methylsulfanyl]-2-methylquinazoline has a molecular weight of 335.26 g/mol, XLogP of 5.54, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3,4-dichlorophenyl)methylsulfanyl]-2-methylquinazoline is sourced from PubChem (CID 7210038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).