6-bromo-N-ethyl-9-propan-2-yl-3,7,9,10-tetrahydro-2H-thiopyrano[3,4-h][1,4]benzodioxin-10-amine

C16H22BrNO2S — CID 105356839

IUPAC6-bromo-N-ethyl-9-propan-2-yl-3,7,9,10-tetrahydro-2H-thiopyrano[3,4-h][1,4]benzodioxin-10-amine
SMILESCCNC1c2c(c(Br)cc3c2OCCO3)CSC1C(C)C
InChIInChI=1S/C16H22BrNO2S/c1-4-18-14-13-10(8-21-16(14)9(2)3)11(17)7-12-15(13)20-6-5-19-12/h7,9,14,16,18H,4-6,8H2,1-3H3
InChIKeyDJMMEFZNQOSQPA-UHFFFAOYSA-N
MW372.33 g/mol
LogP4.14
Rot. Bonds3

About 6-bromo-N-ethyl-9-propan-2-yl-3,7,9,10-tetrahydro-2H-thiopyrano[3,4-h][1,4]benzodioxin-10-amine

6-bromo-N-ethyl-9-propan-2-yl-3,7,9,10-tetrahydro-2H-thiopyrano[3,4-h][1,4]benzodioxin-10-amine (PubChem CID 105356839) has the molecular formula C16H22BrNO2S and a molecular weight of 372.33 g/mol. Its IUPAC name is 6-bromo-N-ethyl-9-propan-2-yl-3,7,9,10-tetrahydro-2H-thiopyrano[3,4-h][1,4]benzodioxin-10-amine.

Molecular Properties

Compound Name6-bromo-N-ethyl-9-propan-2-yl-3,7,9,10-tetrahydro-2H-thiopyrano[3,4-h][1,4]benzodioxin-10-amine
PubChem CID105356839
Molecular FormulaC16H22BrNO2S
Molecular Weight372.33 g/mol
Exact Mass371.06
IUPAC Name6-bromo-N-ethyl-9-propan-2-yl-3,7,9,10-tetrahydro-2H-thiopyrano[3,4-h][1,4]benzodioxin-10-amine
SMILESCCNC1c2c(c(Br)cc3c2OCCO3)CSC1C(C)C
InChIInChI=1S/C16H22BrNO2S/c1-4-18-14-13-10(8-21-16(14)9(2)3)11(17)7-12-15(13)20-6-5-19-12/h7,9,14,16,18H,4-6,8H2,1-3H3
InChIKeyDJMMEFZNQOSQPA-UHFFFAOYSA-N
XLogP4.14
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.33
LogP ≤ 54.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 6-bromo-N-ethyl-9-propan-2-yl-3,7,9,10-tetrahydro-2H-thiopyrano[3,4-h][1,4]benzodioxin-10-amine with MolForge

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Launch Full Analysis

Related Compounds

6-bromo-N-ethyl-10-methyl-2,3,7,9,10,11-hexahydrothiepino[3,4-h][1,4]benzodioxin-11-amine
CID 82888976
(11R)-6-bromo-9-methyl-2,3,7,9,10,11-hexahydrothiepino[3,4-h][1,4]benzodioxin-11-amine
CID 82889830
10-bromo-N-ethyl-14-methyl-3,7-dioxatricyclo[9.5.0.02,8]hexadeca-1,8,10-trien-16-amine
CID 63513352
6-bromo-N-ethyl-7-methyl-2,3,7,8,9,10-hexahydrobenzo[h][1,4]benzodioxin-10-amine
CID 115417591
10-bromo-N-ethyl-3,7-dioxatricyclo[9.5.0.02,8]hexadeca-1,8,10-trien-16-amine
CID 62730255
N-ethyl-6-fluoro-8-methyl-3-propan-2-yl-3,4-dihydro-1H-isothiochromen-4-amine
CID 105356835
(10S)-6-bromo-3,7,9,10-tetrahydro-2H-thiopyrano[3,4-h][1,4]benzodioxin-10-amine
CID 82888913
(11S)-6-bromo-2,3,7,9,10,11-hexahydrothiepino[3,4-h][1,4]benzodioxin-11-amine
CID 82890067
7-bromo-N-ethyl-8-methyl-3,4,8,9,10,11-hexahydro-2H-benzo[i][1,5]benzodioxepin-11-amine
CID 115417486
N-ethyl-8-fluoro-7-methoxy-3-propan-2-yl-3,4-dihydro-1H-isothiochromen-4-amine
CID 105356862
8-bromo-5-fluoro-3-propan-2-yl-3,4-dihydro-1H-isothiochromen-4-ol
CID 105356548
6-bromo-5,8-dimethoxy-N-methyl-3-propan-2-yl-3,4-dihydro-1H-isothiochromen-4-amine
CID 105356817

Frequently Asked Questions

What is the IUPAC name of 6-bromo-N-ethyl-9-propan-2-yl-3,7,9,10-tetrahydro-2H-thiopyrano[3,4-h][1,4]benzodioxin-10-amine?
The IUPAC name of 6-bromo-N-ethyl-9-propan-2-yl-3,7,9,10-tetrahydro-2H-thiopyrano[3,4-h][1,4]benzodioxin-10-amine (CID 105356839) is 6-bromo-N-ethyl-9-propan-2-yl-3,7,9,10-tetrahydro-2H-thiopyrano[3,4-h][1,4]benzodioxin-10-amine.
What is the SMILES notation for 6-bromo-N-ethyl-9-propan-2-yl-3,7,9,10-tetrahydro-2H-thiopyrano[3,4-h][1,4]benzodioxin-10-amine?
The canonical SMILES for 6-bromo-N-ethyl-9-propan-2-yl-3,7,9,10-tetrahydro-2H-thiopyrano[3,4-h][1,4]benzodioxin-10-amine is CCNC1c2c(c(Br)cc3c2OCCO3)CSC1C(C)C.
What is the InChIKey of 6-bromo-N-ethyl-9-propan-2-yl-3,7,9,10-tetrahydro-2H-thiopyrano[3,4-h][1,4]benzodioxin-10-amine?
The InChIKey is DJMMEFZNQOSQPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22BrNO2S/c1-4-18-14-13-10(8-21-16(14)9(2)3)11(17)7-12-15(13)20-6-5-19-12/h7,9,14,16,18H,4-6,8H2,1-3H3.
What are the key properties of 6-bromo-N-ethyl-9-propan-2-yl-3,7,9,10-tetrahydro-2H-thiopyrano[3,4-h][1,4]benzodioxin-10-amine?
6-bromo-N-ethyl-9-propan-2-yl-3,7,9,10-tetrahydro-2H-thiopyrano[3,4-h][1,4]benzodioxin-10-amine has a molecular weight of 372.33 g/mol, XLogP of 4.14, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-N-ethyl-9-propan-2-yl-3,7,9,10-tetrahydro-2H-thiopyrano[3,4-h][1,4]benzodioxin-10-amine is sourced from PubChem (CID 105356839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).