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

C11H10F3N2NaO2S — CID 23667891

IUPACsodium 2-[[4-(trifluoromethyl)-5,6,7,8-tetrahydroquinazolin-2-yl]sulfanyl]acetate
SMILESO=C([O-])CSc1nc2c(c(C(F)(F)F)n1)CCCC2.[Na+]
InChIInChI=1S/C11H11F3N2O2S.Na/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);/q;+1/p-1
InChIKeyOLVUGBJXTFEIPU-UHFFFAOYSA-M
MW314.26 g/mol
LogP-1.78
Rot. Bonds3

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

sodium 2-[[4-(trifluoromethyl)-5,6,7,8-tetrahydroquinazolin-2-yl]sulfanyl]acetate (PubChem CID 23667891) has the molecular formula C11H10F3N2NaO2S and a molecular weight of 314.26 g/mol. Its IUPAC name is sodium 2-[[4-(trifluoromethyl)-5,6,7,8-tetrahydroquinazolin-2-yl]sulfanyl]acetate.

Molecular Properties

Compound Namesodium 2-[[4-(trifluoromethyl)-5,6,7,8-tetrahydroquinazolin-2-yl]sulfanyl]acetate
PubChem CID23667891
Molecular FormulaC11H10F3N2NaO2S
Molecular Weight314.26 g/mol
Exact Mass314.03
IUPAC Namesodium 2-[[4-(trifluoromethyl)-5,6,7,8-tetrahydroquinazolin-2-yl]sulfanyl]acetate
SMILESO=C([O-])CSc1nc2c(c(C(F)(F)F)n1)CCCC2.[Na+]
InChIInChI=1S/C11H11F3N2O2S.Na/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);/q;+1/p-1
InChIKeyOLVUGBJXTFEIPU-UHFFFAOYSA-M
XLogP-1.78
TPSA65.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.26
LogP ≤ 5-1.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of sodium 2-[[4-(trifluoromethyl)-5,6,7,8-tetrahydroquinazolin-2-yl]sulfanyl]acetate?
The IUPAC name of sodium 2-[[4-(trifluoromethyl)-5,6,7,8-tetrahydroquinazolin-2-yl]sulfanyl]acetate (CID 23667891) is sodium 2-[[4-(trifluoromethyl)-5,6,7,8-tetrahydroquinazolin-2-yl]sulfanyl]acetate.
What is the SMILES notation for sodium 2-[[4-(trifluoromethyl)-5,6,7,8-tetrahydroquinazolin-2-yl]sulfanyl]acetate?
The canonical SMILES for sodium 2-[[4-(trifluoromethyl)-5,6,7,8-tetrahydroquinazolin-2-yl]sulfanyl]acetate is O=C([O-])CSc1nc2c(c(C(F)(F)F)n1)CCCC2.[Na+].
What is the InChIKey of sodium 2-[[4-(trifluoromethyl)-5,6,7,8-tetrahydroquinazolin-2-yl]sulfanyl]acetate?
The InChIKey is OLVUGBJXTFEIPU-UHFFFAOYSA-M. The full InChI is InChI=1S/C11H11F3N2O2S.Na/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);/q;+1/p-1.
What are the key properties of sodium 2-[[4-(trifluoromethyl)-5,6,7,8-tetrahydroquinazolin-2-yl]sulfanyl]acetate?
sodium 2-[[4-(trifluoromethyl)-5,6,7,8-tetrahydroquinazolin-2-yl]sulfanyl]acetate has a molecular weight of 314.26 g/mol, XLogP of -1.78, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 2-[[4-(trifluoromethyl)-5,6,7,8-tetrahydroquinazolin-2-yl]sulfanyl]acetate is sourced from PubChem (CID 23667891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).