6-bromo-N-methoxy-5-methyl-2,3-dihydrothiochromen-4-imine

C11H12BrNOS — CID 54382502

IUPAC6-bromo-N-methoxy-5-methyl-2,3-dihydrothiochromen-4-imine
SMILESCON=C1CCSc2ccc(Br)c(C)c21
InChIInChI=1S/C11H12BrNOS/c1-7-8(12)3-4-10-11(7)9(13-14-2)5-6-15-10/h3-4H,5-6H2,1-2H3
InChIKeyVAXGWEDMDSMEKH-UHFFFAOYSA-N
MW286.19 g/mol
LogP3.60
Rot. Bonds1

About 6-bromo-N-methoxy-5-methyl-2,3-dihydrothiochromen-4-imine

6-bromo-N-methoxy-5-methyl-2,3-dihydrothiochromen-4-imine (PubChem CID 54382502) has the molecular formula C11H12BrNOS and a molecular weight of 286.19 g/mol. Its IUPAC name is 6-bromo-N-methoxy-5-methyl-2,3-dihydrothiochromen-4-imine.

Molecular Properties

Compound Name6-bromo-N-methoxy-5-methyl-2,3-dihydrothiochromen-4-imine
PubChem CID54382502
Molecular FormulaC11H12BrNOS
Molecular Weight286.19 g/mol
Exact Mass284.98
IUPAC Name6-bromo-N-methoxy-5-methyl-2,3-dihydrothiochromen-4-imine
SMILESCON=C1CCSc2ccc(Br)c(C)c21
InChIInChI=1S/C11H12BrNOS/c1-7-8(12)3-4-10-11(7)9(13-14-2)5-6-15-10/h3-4H,5-6H2,1-2H3
InChIKeyVAXGWEDMDSMEKH-UHFFFAOYSA-N
XLogP3.60
TPSA21.59 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.19
LogP ≤ 53.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-bromo-N-methoxy-5-methyl-2,3-dihydrothiochromen-4-imine?
The IUPAC name of 6-bromo-N-methoxy-5-methyl-2,3-dihydrothiochromen-4-imine (CID 54382502) is 6-bromo-N-methoxy-5-methyl-2,3-dihydrothiochromen-4-imine.
What is the SMILES notation for 6-bromo-N-methoxy-5-methyl-2,3-dihydrothiochromen-4-imine?
The canonical SMILES for 6-bromo-N-methoxy-5-methyl-2,3-dihydrothiochromen-4-imine is CON=C1CCSc2ccc(Br)c(C)c21.
What is the InChIKey of 6-bromo-N-methoxy-5-methyl-2,3-dihydrothiochromen-4-imine?
The InChIKey is VAXGWEDMDSMEKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12BrNOS/c1-7-8(12)3-4-10-11(7)9(13-14-2)5-6-15-10/h3-4H,5-6H2,1-2H3.
What are the key properties of 6-bromo-N-methoxy-5-methyl-2,3-dihydrothiochromen-4-imine?
6-bromo-N-methoxy-5-methyl-2,3-dihydrothiochromen-4-imine has a molecular weight of 286.19 g/mol, XLogP of 3.60, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-N-methoxy-5-methyl-2,3-dihydrothiochromen-4-imine is sourced from PubChem (CID 54382502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).