6-chloro-3-(3-hydroxypropyl)-2-sulfanylidene-1H-quinazolin-4-one

C11H11ClN2O2S — CID 15724746

IUPAC6-chloro-3-(3-hydroxypropyl)-2-sulfanylidene-1H-quinazolin-4-one
SMILESO=c1c2cc(Cl)ccc2[nH]c(=S)n1CCCO
InChIInChI=1S/C11H11ClN2O2S/c12-7-2-3-9-8(6-7)10(16)14(4-1-5-15)11(17)13-9/h2-3,6,15H,1,4-5H2,(H,13,17)
InChIKeyGWWRRDRXCJNMPH-UHFFFAOYSA-N
MW270.74 g/mol
LogP2.09
Rot. Bonds3

About 6-chloro-3-(3-hydroxypropyl)-2-sulfanylidene-1H-quinazolin-4-one

6-chloro-3-(3-hydroxypropyl)-2-sulfanylidene-1H-quinazolin-4-one (PubChem CID 15724746) has the molecular formula C11H11ClN2O2S and a molecular weight of 270.74 g/mol. Its IUPAC name is 6-chloro-3-(3-hydroxypropyl)-2-sulfanylidene-1H-quinazolin-4-one.

Molecular Properties

Compound Name6-chloro-3-(3-hydroxypropyl)-2-sulfanylidene-1H-quinazolin-4-one
PubChem CID15724746
Molecular FormulaC11H11ClN2O2S
Molecular Weight270.74 g/mol
Exact Mass270.02
IUPAC Name6-chloro-3-(3-hydroxypropyl)-2-sulfanylidene-1H-quinazolin-4-one
SMILESO=c1c2cc(Cl)ccc2[nH]c(=S)n1CCCO
InChIInChI=1S/C11H11ClN2O2S/c12-7-2-3-9-8(6-7)10(16)14(4-1-5-15)11(17)13-9/h2-3,6,15H,1,4-5H2,(H,13,17)
InChIKeyGWWRRDRXCJNMPH-UHFFFAOYSA-N
XLogP2.09
TPSA58.02 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.74
LogP ≤ 52.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-3-(3-hydroxypropyl)-2-sulfanylidene-1H-quinazolin-4-one?
The IUPAC name of 6-chloro-3-(3-hydroxypropyl)-2-sulfanylidene-1H-quinazolin-4-one (CID 15724746) is 6-chloro-3-(3-hydroxypropyl)-2-sulfanylidene-1H-quinazolin-4-one.
What is the SMILES notation for 6-chloro-3-(3-hydroxypropyl)-2-sulfanylidene-1H-quinazolin-4-one?
The canonical SMILES for 6-chloro-3-(3-hydroxypropyl)-2-sulfanylidene-1H-quinazolin-4-one is O=c1c2cc(Cl)ccc2[nH]c(=S)n1CCCO.
What is the InChIKey of 6-chloro-3-(3-hydroxypropyl)-2-sulfanylidene-1H-quinazolin-4-one?
The InChIKey is GWWRRDRXCJNMPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11ClN2O2S/c12-7-2-3-9-8(6-7)10(16)14(4-1-5-15)11(17)13-9/h2-3,6,15H,1,4-5H2,(H,13,17).
What are the key properties of 6-chloro-3-(3-hydroxypropyl)-2-sulfanylidene-1H-quinazolin-4-one?
6-chloro-3-(3-hydroxypropyl)-2-sulfanylidene-1H-quinazolin-4-one has a molecular weight of 270.74 g/mol, XLogP of 2.09, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-3-(3-hydroxypropyl)-2-sulfanylidene-1H-quinazolin-4-one is sourced from PubChem (CID 15724746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).