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

C11H10F3N2O2S- — CID 4182021

IUPAC2-[[4-(trifluoromethyl)-5,6,7,8-tetrahydroquinazolin-2-yl]sulfanyl]acetate
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)/p-1
InChIKeyWOTCCTPLZYFIEB-UHFFFAOYSA-M
MW291.27 g/mol
LogP1.22
Rot. Bonds3

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

2-[[4-(trifluoromethyl)-5,6,7,8-tetrahydroquinazolin-2-yl]sulfanyl]acetate (PubChem CID 4182021) has the molecular formula C11H10F3N2O2S- and a molecular weight of 291.27 g/mol. Its IUPAC name is 2-[[4-(trifluoromethyl)-5,6,7,8-tetrahydroquinazolin-2-yl]sulfanyl]acetate.

Molecular Properties

Compound Name2-[[4-(trifluoromethyl)-5,6,7,8-tetrahydroquinazolin-2-yl]sulfanyl]acetate
PubChem CID4182021
Molecular FormulaC11H10F3N2O2S-
Molecular Weight291.27 g/mol
Exact Mass291.04
IUPAC Name2-[[4-(trifluoromethyl)-5,6,7,8-tetrahydroquinazolin-2-yl]sulfanyl]acetate
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)/p-1
InChIKeyWOTCCTPLZYFIEB-UHFFFAOYSA-M
XLogP1.22
TPSA65.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.27
LogP ≤ 51.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-(trifluoromethyl)-5,6,7,8-tetrahydroquinazolin-2-yl]sulfanyl]acetate?
The IUPAC name of 2-[[4-(trifluoromethyl)-5,6,7,8-tetrahydroquinazolin-2-yl]sulfanyl]acetate (CID 4182021) is 2-[[4-(trifluoromethyl)-5,6,7,8-tetrahydroquinazolin-2-yl]sulfanyl]acetate.
What is the SMILES notation for 2-[[4-(trifluoromethyl)-5,6,7,8-tetrahydroquinazolin-2-yl]sulfanyl]acetate?
The canonical SMILES for 2-[[4-(trifluoromethyl)-5,6,7,8-tetrahydroquinazolin-2-yl]sulfanyl]acetate 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]acetate?
The InChIKey is WOTCCTPLZYFIEB-UHFFFAOYSA-M. 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)/p-1.
What are the key properties of 2-[[4-(trifluoromethyl)-5,6,7,8-tetrahydroquinazolin-2-yl]sulfanyl]acetate?
2-[[4-(trifluoromethyl)-5,6,7,8-tetrahydroquinazolin-2-yl]sulfanyl]acetate has a molecular weight of 291.27 g/mol, XLogP of 1.22, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(trifluoromethyl)-5,6,7,8-tetrahydroquinazolin-2-yl]sulfanyl]acetate is sourced from PubChem (CID 4182021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).