4-chloro-6,6-difluoro-2-methylsulfanyl-7,8-dihydro-5H-quinazoline

C9H9ClF2N2S — CID 155820886

IUPAC4-chloro-6,6-difluoro-2-methylsulfanyl-7,8-dihydro-5H-quinazoline
SMILESCSc1nc(Cl)c2c(n1)CCC(F)(F)C2
InChIInChI=1S/C9H9ClF2N2S/c1-15-8-13-6-2-3-9(11,12)4-5(6)7(10)14-8/h2-4H2,1H3
InChIKeyBUQHAQOZZPMWGB-UHFFFAOYSA-N
MW250.70 g/mol
LogP2.98
Rot. Bonds1

About 4-chloro-6,6-difluoro-2-methylsulfanyl-7,8-dihydro-5H-quinazoline

4-chloro-6,6-difluoro-2-methylsulfanyl-7,8-dihydro-5H-quinazoline (PubChem CID 155820886) has the molecular formula C9H9ClF2N2S and a molecular weight of 250.70 g/mol. Its IUPAC name is 4-chloro-6,6-difluoro-2-methylsulfanyl-7,8-dihydro-5H-quinazoline.

Molecular Properties

Compound Name4-chloro-6,6-difluoro-2-methylsulfanyl-7,8-dihydro-5H-quinazoline
PubChem CID155820886
Molecular FormulaC9H9ClF2N2S
Molecular Weight250.70 g/mol
Exact Mass250.01
IUPAC Name4-chloro-6,6-difluoro-2-methylsulfanyl-7,8-dihydro-5H-quinazoline
SMILESCSc1nc(Cl)c2c(n1)CCC(F)(F)C2
InChIInChI=1S/C9H9ClF2N2S/c1-15-8-13-6-2-3-9(11,12)4-5(6)7(10)14-8/h2-4H2,1H3
InChIKeyBUQHAQOZZPMWGB-UHFFFAOYSA-N
XLogP2.98
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.70
LogP ≤ 52.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-6,6-difluoro-2-methylsulfanyl-7,8-dihydro-5H-quinazoline?
The IUPAC name of 4-chloro-6,6-difluoro-2-methylsulfanyl-7,8-dihydro-5H-quinazoline (CID 155820886) is 4-chloro-6,6-difluoro-2-methylsulfanyl-7,8-dihydro-5H-quinazoline.
What is the SMILES notation for 4-chloro-6,6-difluoro-2-methylsulfanyl-7,8-dihydro-5H-quinazoline?
The canonical SMILES for 4-chloro-6,6-difluoro-2-methylsulfanyl-7,8-dihydro-5H-quinazoline is CSc1nc(Cl)c2c(n1)CCC(F)(F)C2.
What is the InChIKey of 4-chloro-6,6-difluoro-2-methylsulfanyl-7,8-dihydro-5H-quinazoline?
The InChIKey is BUQHAQOZZPMWGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9ClF2N2S/c1-15-8-13-6-2-3-9(11,12)4-5(6)7(10)14-8/h2-4H2,1H3.
What are the key properties of 4-chloro-6,6-difluoro-2-methylsulfanyl-7,8-dihydro-5H-quinazoline?
4-chloro-6,6-difluoro-2-methylsulfanyl-7,8-dihydro-5H-quinazoline has a molecular weight of 250.70 g/mol, XLogP of 2.98, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-6,6-difluoro-2-methylsulfanyl-7,8-dihydro-5H-quinazoline is sourced from PubChem (CID 155820886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).