2-(5,6,7,8-tetrahydroquinazolin-4-ylsulfanyl)acetic acid

C10H12N2O2S — CID 5115385

IUPAC2-(5,6,7,8-tetrahydroquinazolin-4-ylsulfanyl)acetic acid
SMILESO=C(O)CSc1ncnc2c1CCCC2
InChIInChI=1S/C10H12N2O2S/c13-9(14)5-15-10-7-3-1-2-4-8(7)11-6-12-10/h6H,1-5H2,(H,13,14)
InChIKeyZROQZHUXZJENQN-UHFFFAOYSA-N
MW224.28 g/mol
LogP1.53
Rot. Bonds3

About 2-(5,6,7,8-tetrahydroquinazolin-4-ylsulfanyl)acetic acid

2-(5,6,7,8-tetrahydroquinazolin-4-ylsulfanyl)acetic acid (PubChem CID 5115385) has the molecular formula C10H12N2O2S and a molecular weight of 224.28 g/mol. Its IUPAC name is 2-(5,6,7,8-tetrahydroquinazolin-4-ylsulfanyl)acetic acid.

Molecular Properties

Compound Name2-(5,6,7,8-tetrahydroquinazolin-4-ylsulfanyl)acetic acid
PubChem CID5115385
Molecular FormulaC10H12N2O2S
Molecular Weight224.28 g/mol
Exact Mass224.06
IUPAC Name2-(5,6,7,8-tetrahydroquinazolin-4-ylsulfanyl)acetic acid
SMILESO=C(O)CSc1ncnc2c1CCCC2
InChIInChI=1S/C10H12N2O2S/c13-9(14)5-15-10-7-3-1-2-4-8(7)11-6-12-10/h6H,1-5H2,(H,13,14)
InChIKeyZROQZHUXZJENQN-UHFFFAOYSA-N
XLogP1.53
TPSA63.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.28
LogP ≤ 51.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(5,6,7,8-tetrahydroquinazolin-4-ylsulfanyl)acetic acid?
The IUPAC name of 2-(5,6,7,8-tetrahydroquinazolin-4-ylsulfanyl)acetic acid (CID 5115385) is 2-(5,6,7,8-tetrahydroquinazolin-4-ylsulfanyl)acetic acid.
What is the SMILES notation for 2-(5,6,7,8-tetrahydroquinazolin-4-ylsulfanyl)acetic acid?
The canonical SMILES for 2-(5,6,7,8-tetrahydroquinazolin-4-ylsulfanyl)acetic acid is O=C(O)CSc1ncnc2c1CCCC2.
What is the InChIKey of 2-(5,6,7,8-tetrahydroquinazolin-4-ylsulfanyl)acetic acid?
The InChIKey is ZROQZHUXZJENQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12N2O2S/c13-9(14)5-15-10-7-3-1-2-4-8(7)11-6-12-10/h6H,1-5H2,(H,13,14).
What are the key properties of 2-(5,6,7,8-tetrahydroquinazolin-4-ylsulfanyl)acetic acid?
2-(5,6,7,8-tetrahydroquinazolin-4-ylsulfanyl)acetic acid has a molecular weight of 224.28 g/mol, XLogP of 1.53, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5,6,7,8-tetrahydroquinazolin-4-ylsulfanyl)acetic acid is sourced from PubChem (CID 5115385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).