3-hydroxy-5,5-dimethyl-2-(2-sulfanylidene-1H-quinazolin-4-yl)cyclohex-2-en-1-one

C16H16N2O2S — CID 136722325

IUPAC3-hydroxy-5,5-dimethyl-2-(2-sulfanylidene-1H-quinazolin-4-yl)cyclohex-2-en-1-one
SMILESCC1(C)CC(=O)C(c2nc(=S)[nH]c3ccccc23)=C(O)C1
InChIInChI=1S/C16H16N2O2S/c1-16(2)7-11(19)13(12(20)8-16)14-9-5-3-4-6-10(9)17-15(21)18-14/h3-6,19H,7-8H2,1-2H3,(H,17,18,21)
InChIKeyPHGXMGHOVUDBBH-UHFFFAOYSA-N
MW300.38 g/mol
LogP3.95
Rot. Bonds1

About 3-hydroxy-5,5-dimethyl-2-(2-sulfanylidene-1H-quinazolin-4-yl)cyclohex-2-en-1-one

3-hydroxy-5,5-dimethyl-2-(2-sulfanylidene-1H-quinazolin-4-yl)cyclohex-2-en-1-one (PubChem CID 136722325) has the molecular formula C16H16N2O2S and a molecular weight of 300.38 g/mol. Its IUPAC name is 3-hydroxy-5,5-dimethyl-2-(2-sulfanylidene-1H-quinazolin-4-yl)cyclohex-2-en-1-one.

Molecular Properties

Compound Name3-hydroxy-5,5-dimethyl-2-(2-sulfanylidene-1H-quinazolin-4-yl)cyclohex-2-en-1-one
PubChem CID136722325
Molecular FormulaC16H16N2O2S
Molecular Weight300.38 g/mol
Exact Mass300.09
IUPAC Name3-hydroxy-5,5-dimethyl-2-(2-sulfanylidene-1H-quinazolin-4-yl)cyclohex-2-en-1-one
SMILESCC1(C)CC(=O)C(c2nc(=S)[nH]c3ccccc23)=C(O)C1
InChIInChI=1S/C16H16N2O2S/c1-16(2)7-11(19)13(12(20)8-16)14-9-5-3-4-6-10(9)17-15(21)18-14/h3-6,19H,7-8H2,1-2H3,(H,17,18,21)
InChIKeyPHGXMGHOVUDBBH-UHFFFAOYSA-N
XLogP3.95
TPSA65.98 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.38
LogP ≤ 53.95
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 3-hydroxy-5,5-dimethyl-2-(2-sulfanylidene-1H-quinazolin-4-yl)cyclohex-2-en-1-one?
The IUPAC name of 3-hydroxy-5,5-dimethyl-2-(2-sulfanylidene-1H-quinazolin-4-yl)cyclohex-2-en-1-one (CID 136722325) is 3-hydroxy-5,5-dimethyl-2-(2-sulfanylidene-1H-quinazolin-4-yl)cyclohex-2-en-1-one.
What is the SMILES notation for 3-hydroxy-5,5-dimethyl-2-(2-sulfanylidene-1H-quinazolin-4-yl)cyclohex-2-en-1-one?
The canonical SMILES for 3-hydroxy-5,5-dimethyl-2-(2-sulfanylidene-1H-quinazolin-4-yl)cyclohex-2-en-1-one is CC1(C)CC(=O)C(c2nc(=S)[nH]c3ccccc23)=C(O)C1.
What is the InChIKey of 3-hydroxy-5,5-dimethyl-2-(2-sulfanylidene-1H-quinazolin-4-yl)cyclohex-2-en-1-one?
The InChIKey is PHGXMGHOVUDBBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N2O2S/c1-16(2)7-11(19)13(12(20)8-16)14-9-5-3-4-6-10(9)17-15(21)18-14/h3-6,19H,7-8H2,1-2H3,(H,17,18,21).
What are the key properties of 3-hydroxy-5,5-dimethyl-2-(2-sulfanylidene-1H-quinazolin-4-yl)cyclohex-2-en-1-one?
3-hydroxy-5,5-dimethyl-2-(2-sulfanylidene-1H-quinazolin-4-yl)cyclohex-2-en-1-one has a molecular weight of 300.38 g/mol, XLogP of 3.95, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-5,5-dimethyl-2-(2-sulfanylidene-1H-quinazolin-4-yl)cyclohex-2-en-1-one is sourced from PubChem (CID 136722325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).