2-methylsulfonyl-4-(trifluoromethyl)-5,6,7,8-tetrahydroquinazoline

C10H11F3N2O2S — CID 3242158

IUPAC2-methylsulfonyl-4-(trifluoromethyl)-5,6,7,8-tetrahydroquinazoline
SMILESCS(=O)(=O)c1nc2c(c(C(F)(F)F)n1)CCCC2
InChIInChI=1S/C10H11F3N2O2S/c1-18(16,17)9-14-7-5-3-2-4-6(7)8(15-9)10(11,12)13/h2-5H2,1H3
InChIKeyDUEWFOFRDMJLKF-UHFFFAOYSA-N
MW280.27 g/mol
LogP1.78
Rot. Bonds1

About 2-methylsulfonyl-4-(trifluoromethyl)-5,6,7,8-tetrahydroquinazoline

2-methylsulfonyl-4-(trifluoromethyl)-5,6,7,8-tetrahydroquinazoline (PubChem CID 3242158) has the molecular formula C10H11F3N2O2S and a molecular weight of 280.27 g/mol. Its IUPAC name is 2-methylsulfonyl-4-(trifluoromethyl)-5,6,7,8-tetrahydroquinazoline.

Molecular Properties

Compound Name2-methylsulfonyl-4-(trifluoromethyl)-5,6,7,8-tetrahydroquinazoline
PubChem CID3242158
Molecular FormulaC10H11F3N2O2S
Molecular Weight280.27 g/mol
Exact Mass280.05
IUPAC Name2-methylsulfonyl-4-(trifluoromethyl)-5,6,7,8-tetrahydroquinazoline
SMILESCS(=O)(=O)c1nc2c(c(C(F)(F)F)n1)CCCC2
InChIInChI=1S/C10H11F3N2O2S/c1-18(16,17)9-14-7-5-3-2-4-6(7)8(15-9)10(11,12)13/h2-5H2,1H3
InChIKeyDUEWFOFRDMJLKF-UHFFFAOYSA-N
XLogP1.78
TPSA59.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.27
LogP ≤ 51.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

6-Methyl-2-methylsulfanyl-4-(trifluoromethyl)-5,6,7,8-tetrahydroquinazoline
CID 9550059
4-(Trifluoromethyl)-5,6,7,8-tetrahydroquinazolin-2-amine
CID 640492
6-Methyl-2-(methylsulfonyl)-4-(trifluoromethyl)-5,6,7,8-tetrahydroquinazoline
CID 3245844
2-{[4-(Trifluoromethyl)-5,6,7,8-tetrahydroquinazolin-2-yl]sulfanyl}acetic acid
CID 4182022
Sodium 2-[[4-(trifluoromethyl)-5,6,7,8-tetrahydroquinazolin-2-yl]sulfanyl]acetate
CID 23667891
4-Cyclohexyl-2-methylsulfonyl-6-(trifluoromethyl)pyrimidine
CID 164623441
4-Methyl-2-prop-2-ynylsulfanyl-5,6,7,8-tetrahydroquinazoline
CID 2948688
4-Methyl-2-(methylthio)-5,6,7,8-tetrahydroquinazoline
CID 6460358
2-Chloro-4-(trifluoromethyl)-5,6,7,8-tetrahydroquinazoline
CID 7172328
4-Chloro-6,6-difluoro-2-(methylsulfanyl)-5,6,7,8-tetrahydroquinazoline
CID 155820886
2-Methylmercapto-4-methyl-perfluorohexylpyrimidine
CID 172654143
4-Quinazolinamine, 5,6,7,8-tetrahydro-2-(methylthio)-
CID 12718629

Frequently Asked Questions

What is the IUPAC name of 2-methylsulfonyl-4-(trifluoromethyl)-5,6,7,8-tetrahydroquinazoline?
The IUPAC name of 2-methylsulfonyl-4-(trifluoromethyl)-5,6,7,8-tetrahydroquinazoline (CID 3242158) is 2-methylsulfonyl-4-(trifluoromethyl)-5,6,7,8-tetrahydroquinazoline.
What is the SMILES notation for 2-methylsulfonyl-4-(trifluoromethyl)-5,6,7,8-tetrahydroquinazoline?
The canonical SMILES for 2-methylsulfonyl-4-(trifluoromethyl)-5,6,7,8-tetrahydroquinazoline is CS(=O)(=O)c1nc2c(c(C(F)(F)F)n1)CCCC2.
What is the InChIKey of 2-methylsulfonyl-4-(trifluoromethyl)-5,6,7,8-tetrahydroquinazoline?
The InChIKey is DUEWFOFRDMJLKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11F3N2O2S/c1-18(16,17)9-14-7-5-3-2-4-6(7)8(15-9)10(11,12)13/h2-5H2,1H3.
What are the key properties of 2-methylsulfonyl-4-(trifluoromethyl)-5,6,7,8-tetrahydroquinazoline?
2-methylsulfonyl-4-(trifluoromethyl)-5,6,7,8-tetrahydroquinazoline has a molecular weight of 280.27 g/mol, XLogP of 1.78, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylsulfonyl-4-(trifluoromethyl)-5,6,7,8-tetrahydroquinazoline is sourced from PubChem (CID 3242158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).