(4,4-dimethyl-2'-phenyl-2-sulfanylidenespiro[1,3-diazinane-6,4'-2,3-dihydrochromene]-7'-yl) acetate

C22H24N2O3S — CID 5105613

IUPAC(4,4-dimethyl-2'-phenyl-2-sulfanylidenespiro[1,3-diazinane-6,4'-2,3-dihydrochromene]-7'-yl) acetate
SMILESCC(=O)Oc1ccc2c(c1)OC(c1ccccc1)CC21CC(C)(C)NC(=S)N1
InChIInChI=1S/C22H24N2O3S/c1-14(25)26-16-9-10-17-18(11-16)27-19(15-7-5-4-6-8-15)12-22(17)13-21(2,3)23-20(28)24-22/h4-11,19H,12-13H2,1-3H3,(H2,23,24,28)
InChIKeyAYSYGLFCZRLLKZ-UHFFFAOYSA-N
MW396.51 g/mol
LogP3.98
Rot. Bonds2

About (4,4-dimethyl-2'-phenyl-2-sulfanylidenespiro[1,3-diazinane-6,4'-2,3-dihydrochromene]-7'-yl) acetate

(4,4-dimethyl-2'-phenyl-2-sulfanylidenespiro[1,3-diazinane-6,4'-2,3-dihydrochromene]-7'-yl) acetate (PubChem CID 5105613) has the molecular formula C22H24N2O3S and a molecular weight of 396.51 g/mol. Its IUPAC name is (4,4-dimethyl-2'-phenyl-2-sulfanylidenespiro[1,3-diazinane-6,4'-2,3-dihydrochromene]-7'-yl) acetate.

Molecular Properties

Compound Name(4,4-dimethyl-2'-phenyl-2-sulfanylidenespiro[1,3-diazinane-6,4'-2,3-dihydrochromene]-7'-yl) acetate
PubChem CID5105613
Molecular FormulaC22H24N2O3S
Molecular Weight396.51 g/mol
Exact Mass396.15
IUPAC Name(4,4-dimethyl-2'-phenyl-2-sulfanylidenespiro[1,3-diazinane-6,4'-2,3-dihydrochromene]-7'-yl) acetate
SMILESCC(=O)Oc1ccc2c(c1)OC(c1ccccc1)CC21CC(C)(C)NC(=S)N1
InChIInChI=1S/C22H24N2O3S/c1-14(25)26-16-9-10-17-18(11-16)27-19(15-7-5-4-6-8-15)12-22(17)13-21(2,3)23-20(28)24-22/h4-11,19H,12-13H2,1-3H3,(H2,23,24,28)
InChIKeyAYSYGLFCZRLLKZ-UHFFFAOYSA-N
XLogP3.98
TPSA59.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.51
LogP ≤ 53.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4,4-dimethyl-2'-phenyl-2-sulfanylidenespiro[1,3-diazinane-6,4'-2,3-dihydrochromene]-7'-yl) acetate?
The IUPAC name of (4,4-dimethyl-2'-phenyl-2-sulfanylidenespiro[1,3-diazinane-6,4'-2,3-dihydrochromene]-7'-yl) acetate (CID 5105613) is (4,4-dimethyl-2'-phenyl-2-sulfanylidenespiro[1,3-diazinane-6,4'-2,3-dihydrochromene]-7'-yl) acetate.
What is the SMILES notation for (4,4-dimethyl-2'-phenyl-2-sulfanylidenespiro[1,3-diazinane-6,4'-2,3-dihydrochromene]-7'-yl) acetate?
The canonical SMILES for (4,4-dimethyl-2'-phenyl-2-sulfanylidenespiro[1,3-diazinane-6,4'-2,3-dihydrochromene]-7'-yl) acetate is CC(=O)Oc1ccc2c(c1)OC(c1ccccc1)CC21CC(C)(C)NC(=S)N1.
What is the InChIKey of (4,4-dimethyl-2'-phenyl-2-sulfanylidenespiro[1,3-diazinane-6,4'-2,3-dihydrochromene]-7'-yl) acetate?
The InChIKey is AYSYGLFCZRLLKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N2O3S/c1-14(25)26-16-9-10-17-18(11-16)27-19(15-7-5-4-6-8-15)12-22(17)13-21(2,3)23-20(28)24-22/h4-11,19H,12-13H2,1-3H3,(H2,23,24,28).
What are the key properties of (4,4-dimethyl-2'-phenyl-2-sulfanylidenespiro[1,3-diazinane-6,4'-2,3-dihydrochromene]-7'-yl) acetate?
(4,4-dimethyl-2'-phenyl-2-sulfanylidenespiro[1,3-diazinane-6,4'-2,3-dihydrochromene]-7'-yl) acetate has a molecular weight of 396.51 g/mol, XLogP of 3.98, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4,4-dimethyl-2'-phenyl-2-sulfanylidenespiro[1,3-diazinane-6,4'-2,3-dihydrochromene]-7'-yl) acetate is sourced from PubChem (CID 5105613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).