2-[[4-(trifluoromethyl)-5,6,7,8-tetrahydroquinazolin-2-yl]sulfanyl]acetic acid

C11H11F3N2O2S — CID 4182022

IUPAC2-[[4-(trifluoromethyl)-5,6,7,8-tetrahydroquinazolin-2-yl]sulfanyl]acetic acid
SMILESO=C(O)CSc1nc2c(c(C(F)(F)F)n1)CCCC2
InChIInChI=1S/C11H11F3N2O2S/c12-11(13,14)9-6-3-1-2-4-7(6)15-10(16-9)19-5-8(17)18/h1-5H2,(H,17,18)
InChIKeyWOTCCTPLZYFIEB-UHFFFAOYSA-N
MW292.28 g/mol
LogP2.55
Rot. Bonds3

About 2-[[4-(trifluoromethyl)-5,6,7,8-tetrahydroquinazolin-2-yl]sulfanyl]acetic acid

2-[[4-(trifluoromethyl)-5,6,7,8-tetrahydroquinazolin-2-yl]sulfanyl]acetic acid (PubChem CID 4182022) has the molecular formula C11H11F3N2O2S and a molecular weight of 292.28 g/mol. Its IUPAC name is 2-[[4-(trifluoromethyl)-5,6,7,8-tetrahydroquinazolin-2-yl]sulfanyl]acetic acid.

Molecular Properties

Compound Name2-[[4-(trifluoromethyl)-5,6,7,8-tetrahydroquinazolin-2-yl]sulfanyl]acetic acid
PubChem CID4182022
Molecular FormulaC11H11F3N2O2S
Molecular Weight292.28 g/mol
Exact Mass292.05
IUPAC Name2-[[4-(trifluoromethyl)-5,6,7,8-tetrahydroquinazolin-2-yl]sulfanyl]acetic acid
SMILESO=C(O)CSc1nc2c(c(C(F)(F)F)n1)CCCC2
InChIInChI=1S/C11H11F3N2O2S/c12-11(13,14)9-6-3-1-2-4-7(6)15-10(16-9)19-5-8(17)18/h1-5H2,(H,17,18)
InChIKeyWOTCCTPLZYFIEB-UHFFFAOYSA-N
XLogP2.55
TPSA63.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.28
LogP ≤ 52.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-[[4-(trifluoromethyl)-5,6,7,8-tetrahydroquinazolin-2-yl]sulfanyl]acetic acid with MolForge

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Related Compounds

6-Methyl-2-methylsulfanyl-4-(trifluoromethyl)-5,6,7,8-tetrahydroquinazoline
CID 9550059
Methyl [(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)sulfanyl]acetate
CID 2948432
2-[(5,6,7,8-Tetrahydro-4-quinazolinyl)thio]acetic acid
CID 5115385
2-(Methylsulfonyl)-4-(trifluoromethyl)-5,6,7,8-tetrahydroquinazoline
CID 3242158
Sodium 2-[[4-(trifluoromethyl)-5,6,7,8-tetrahydroquinazolin-2-yl]sulfanyl]acetate
CID 23667891
4-Methyl-2-prop-2-ynylsulfanyl-5,6,7,8-tetrahydroquinazoline
CID 2948688
4-Methyl-2-(methylthio)-5,6,7,8-tetrahydroquinazoline
CID 6460358
ethyl {[4-(trifluoromethyl)-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-2-yl]sulfanyl}acetate
CID 5158896
2-[[4-(Trifluoromethyl)-5,6,7,8-tetrahydroquinazolin-2-yl]sulfanyl]acetamide
CID 4580230
ethyl 2-[[4-(trifluoromethyl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-yl]sulfanyl]acetate
CID 967225
methyl 2-[[4-(trifluoromethyl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-yl]sulfanyl]acetate
CID 967362
Ethyl 2-[[4-(trifluoromethyl)-5,6,7,8-tetrahydroquinazolin-2-yl]sulfanyl]acetate
CID 4032432

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(trifluoromethyl)-5,6,7,8-tetrahydroquinazolin-2-yl]sulfanyl]acetic acid?
The IUPAC name of 2-[[4-(trifluoromethyl)-5,6,7,8-tetrahydroquinazolin-2-yl]sulfanyl]acetic acid (CID 4182022) is 2-[[4-(trifluoromethyl)-5,6,7,8-tetrahydroquinazolin-2-yl]sulfanyl]acetic acid.
What is the SMILES notation for 2-[[4-(trifluoromethyl)-5,6,7,8-tetrahydroquinazolin-2-yl]sulfanyl]acetic acid?
The canonical SMILES for 2-[[4-(trifluoromethyl)-5,6,7,8-tetrahydroquinazolin-2-yl]sulfanyl]acetic acid is O=C(O)CSc1nc2c(c(C(F)(F)F)n1)CCCC2.
What is the InChIKey of 2-[[4-(trifluoromethyl)-5,6,7,8-tetrahydroquinazolin-2-yl]sulfanyl]acetic acid?
The InChIKey is WOTCCTPLZYFIEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11F3N2O2S/c12-11(13,14)9-6-3-1-2-4-7(6)15-10(16-9)19-5-8(17)18/h1-5H2,(H,17,18).
What are the key properties of 2-[[4-(trifluoromethyl)-5,6,7,8-tetrahydroquinazolin-2-yl]sulfanyl]acetic acid?
2-[[4-(trifluoromethyl)-5,6,7,8-tetrahydroquinazolin-2-yl]sulfanyl]acetic acid has a molecular weight of 292.28 g/mol, XLogP of 2.55, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(trifluoromethyl)-5,6,7,8-tetrahydroquinazolin-2-yl]sulfanyl]acetic acid is sourced from PubChem (CID 4182022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).