2-bromo-4,4-dimethyl-2'-phenyl-2-prop-2-enylsulfanylspiro[1,3-diazinane-6,4'-2,3-dihydrochromene]-7'-ol

C23H27BrN2O2S — CID 4249115

IUPAC2-bromo-4,4-dimethyl-2'-phenyl-2-prop-2-enylsulfanylspiro[1,3-diazinane-6,4'-2,3-dihydrochromene]-7'-ol
SMILESC=CCSC1(Br)NC(C)(C)CC2(CC(c3ccccc3)Oc3cc(O)ccc32)N1
InChIInChI=1S/C23H27BrN2O2S/c1-4-12-29-23(24)25-21(2,3)15-22(26-23)14-20(16-8-6-5-7-9-16)28-19-13-17(27)10-11-18(19)22/h4-11,13,20,25-27H,1,12,14-15H2,2-3H3
InChIKeyLBLNKOBDGQOXLL-UHFFFAOYSA-N
MW475.45 g/mol
LogP5.40
Rot. Bonds4

About 2-bromo-4,4-dimethyl-2'-phenyl-2-prop-2-enylsulfanylspiro[1,3-diazinane-6,4'-2,3-dihydrochromene]-7'-ol

2-bromo-4,4-dimethyl-2'-phenyl-2-prop-2-enylsulfanylspiro[1,3-diazinane-6,4'-2,3-dihydrochromene]-7'-ol (PubChem CID 4249115) has the molecular formula C23H27BrN2O2S and a molecular weight of 475.45 g/mol. Its IUPAC name is 2-bromo-4,4-dimethyl-2'-phenyl-2-prop-2-enylsulfanylspiro[1,3-diazinane-6,4'-2,3-dihydrochromene]-7'-ol.

Molecular Properties

Compound Name2-bromo-4,4-dimethyl-2'-phenyl-2-prop-2-enylsulfanylspiro[1,3-diazinane-6,4'-2,3-dihydrochromene]-7'-ol
PubChem CID4249115
Molecular FormulaC23H27BrN2O2S
Molecular Weight475.45 g/mol
Exact Mass474.10
IUPAC Name2-bromo-4,4-dimethyl-2'-phenyl-2-prop-2-enylsulfanylspiro[1,3-diazinane-6,4'-2,3-dihydrochromene]-7'-ol
SMILESC=CCSC1(Br)NC(C)(C)CC2(CC(c3ccccc3)Oc3cc(O)ccc32)N1
InChIInChI=1S/C23H27BrN2O2S/c1-4-12-29-23(24)25-21(2,3)15-22(26-23)14-20(16-8-6-5-7-9-16)28-19-13-17(27)10-11-18(19)22/h4-11,13,20,25-27H,1,12,14-15H2,2-3H3
InChIKeyLBLNKOBDGQOXLL-UHFFFAOYSA-N
XLogP5.40
TPSA53.52 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.45
LogP ≤ 55.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-bromo-4,4-dimethyl-2'-phenyl-2-prop-2-enylsulfanylspiro[1,3-diazinane-6,4'-2,3-dihydrochromene]-7'-ol?
The IUPAC name of 2-bromo-4,4-dimethyl-2'-phenyl-2-prop-2-enylsulfanylspiro[1,3-diazinane-6,4'-2,3-dihydrochromene]-7'-ol (CID 4249115) is 2-bromo-4,4-dimethyl-2'-phenyl-2-prop-2-enylsulfanylspiro[1,3-diazinane-6,4'-2,3-dihydrochromene]-7'-ol.
What is the SMILES notation for 2-bromo-4,4-dimethyl-2'-phenyl-2-prop-2-enylsulfanylspiro[1,3-diazinane-6,4'-2,3-dihydrochromene]-7'-ol?
The canonical SMILES for 2-bromo-4,4-dimethyl-2'-phenyl-2-prop-2-enylsulfanylspiro[1,3-diazinane-6,4'-2,3-dihydrochromene]-7'-ol is C=CCSC1(Br)NC(C)(C)CC2(CC(c3ccccc3)Oc3cc(O)ccc32)N1.
What is the InChIKey of 2-bromo-4,4-dimethyl-2'-phenyl-2-prop-2-enylsulfanylspiro[1,3-diazinane-6,4'-2,3-dihydrochromene]-7'-ol?
The InChIKey is LBLNKOBDGQOXLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27BrN2O2S/c1-4-12-29-23(24)25-21(2,3)15-22(26-23)14-20(16-8-6-5-7-9-16)28-19-13-17(27)10-11-18(19)22/h4-11,13,20,25-27H,1,12,14-15H2,2-3H3.
What are the key properties of 2-bromo-4,4-dimethyl-2'-phenyl-2-prop-2-enylsulfanylspiro[1,3-diazinane-6,4'-2,3-dihydrochromene]-7'-ol?
2-bromo-4,4-dimethyl-2'-phenyl-2-prop-2-enylsulfanylspiro[1,3-diazinane-6,4'-2,3-dihydrochromene]-7'-ol has a molecular weight of 475.45 g/mol, XLogP of 5.40, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-4,4-dimethyl-2'-phenyl-2-prop-2-enylsulfanylspiro[1,3-diazinane-6,4'-2,3-dihydrochromene]-7'-ol is sourced from PubChem (CID 4249115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).