6-chloro-3-(2-sulfanylethyl)-1H-quinazoline-2,4-dione

C10H9ClN2O2S — CID 14986598

IUPAC6-chloro-3-(2-sulfanylethyl)-1H-quinazoline-2,4-dione
SMILESO=c1[nH]c2ccc(Cl)cc2c(=O)n1CCS
InChIInChI=1S/C10H9ClN2O2S/c11-6-1-2-8-7(5-6)9(14)13(3-4-16)10(15)12-8/h1-2,5,16H,3-4H2,(H,12,15)
InChIKeyUOHBCPJOVIWPSA-UHFFFAOYSA-N
MW256.71 g/mol
LogP1.27
Rot. Bonds2

About 6-chloro-3-(2-sulfanylethyl)-1H-quinazoline-2,4-dione

6-chloro-3-(2-sulfanylethyl)-1H-quinazoline-2,4-dione (PubChem CID 14986598) has the molecular formula C10H9ClN2O2S and a molecular weight of 256.71 g/mol. Its IUPAC name is 6-chloro-3-(2-sulfanylethyl)-1H-quinazoline-2,4-dione.

Molecular Properties

Compound Name6-chloro-3-(2-sulfanylethyl)-1H-quinazoline-2,4-dione
PubChem CID14986598
Molecular FormulaC10H9ClN2O2S
Molecular Weight256.71 g/mol
Exact Mass256.01
IUPAC Name6-chloro-3-(2-sulfanylethyl)-1H-quinazoline-2,4-dione
SMILESO=c1[nH]c2ccc(Cl)cc2c(=O)n1CCS
InChIInChI=1S/C10H9ClN2O2S/c11-6-1-2-8-7(5-6)9(14)13(3-4-16)10(15)12-8/h1-2,5,16H,3-4H2,(H,12,15)
InChIKeyUOHBCPJOVIWPSA-UHFFFAOYSA-N
XLogP1.27
TPSA54.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.71
LogP ≤ 51.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-3-(2-sulfanylethyl)-1H-quinazoline-2,4-dione?
The IUPAC name of 6-chloro-3-(2-sulfanylethyl)-1H-quinazoline-2,4-dione (CID 14986598) is 6-chloro-3-(2-sulfanylethyl)-1H-quinazoline-2,4-dione.
What is the SMILES notation for 6-chloro-3-(2-sulfanylethyl)-1H-quinazoline-2,4-dione?
The canonical SMILES for 6-chloro-3-(2-sulfanylethyl)-1H-quinazoline-2,4-dione is O=c1[nH]c2ccc(Cl)cc2c(=O)n1CCS.
What is the InChIKey of 6-chloro-3-(2-sulfanylethyl)-1H-quinazoline-2,4-dione?
The InChIKey is UOHBCPJOVIWPSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9ClN2O2S/c11-6-1-2-8-7(5-6)9(14)13(3-4-16)10(15)12-8/h1-2,5,16H,3-4H2,(H,12,15).
What are the key properties of 6-chloro-3-(2-sulfanylethyl)-1H-quinazoline-2,4-dione?
6-chloro-3-(2-sulfanylethyl)-1H-quinazoline-2,4-dione has a molecular weight of 256.71 g/mol, XLogP of 1.27, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-3-(2-sulfanylethyl)-1H-quinazoline-2,4-dione is sourced from PubChem (CID 14986598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).