2-(6-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-4-methyl-1,3-thiazinane

C14H18BrNO2S — CID 66234235

IUPAC2-(6-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-4-methyl-1,3-thiazinane
SMILESCC1CCSC(c2cc(Br)c3c(c2)OCCCO3)N1
InChIInChI=1S/C14H18BrNO2S/c1-9-3-6-19-14(16-9)10-7-11(15)13-12(8-10)17-4-2-5-18-13/h7-9,14,16H,2-6H2,1H3
InChIKeyDHKFNUQLNSXIDS-UHFFFAOYSA-N
MW344.27 g/mol
LogP3.72
Rot. Bonds1

About 2-(6-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-4-methyl-1,3-thiazinane

2-(6-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-4-methyl-1,3-thiazinane (PubChem CID 66234235) has the molecular formula C14H18BrNO2S and a molecular weight of 344.27 g/mol. Its IUPAC name is 2-(6-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-4-methyl-1,3-thiazinane.

Molecular Properties

Compound Name2-(6-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-4-methyl-1,3-thiazinane
PubChem CID66234235
Molecular FormulaC14H18BrNO2S
Molecular Weight344.27 g/mol
Exact Mass343.02
IUPAC Name2-(6-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-4-methyl-1,3-thiazinane
SMILESCC1CCSC(c2cc(Br)c3c(c2)OCCCO3)N1
InChIInChI=1S/C14H18BrNO2S/c1-9-3-6-19-14(16-9)10-7-11(15)13-12(8-10)17-4-2-5-18-13/h7-9,14,16H,2-6H2,1H3
InChIKeyDHKFNUQLNSXIDS-UHFFFAOYSA-N
XLogP3.72
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.27
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-(6-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-4-methyl-1,3-thiazinane with MolForge

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Related Compounds

2-(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-4-methyl-1,3-thiazolidine
CID 66220137
2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-4-methyl-1,3-thiazinane
CID 66234676
4-(6-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)azetidin-2-one
CID 64664716
6-bromo-8-(oxiran-2-yl)-3,4-dihydro-2H-1,5-benzodioxepine
CID 62772737
2-(4-bromo-3-fluorophenyl)-4-methyl-1,3-thiazinane
CID 81441856
2-(6-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)oxolan-3-amine
CID 79364586
3-(6-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)pyrrolidine-2-carboxylic acid
CID 79337078
4-(6-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-3-ethylpiperidine
CID 79320351
2-(2-bromophenyl)-4-methyl-1,3-thiazinane
CID 66233102
2-(8-bromo-6-methyl-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidine
CID 117497077
(2S)-2-(6-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-1-methyl-2,3-dihydroquinazolin-4-one
CID 95164177
N-[(6-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-1-(2-methylcyclopropyl)methanamine
CID 115595693

Frequently Asked Questions

What is the IUPAC name of 2-(6-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-4-methyl-1,3-thiazinane?
The IUPAC name of 2-(6-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-4-methyl-1,3-thiazinane (CID 66234235) is 2-(6-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-4-methyl-1,3-thiazinane.
What is the SMILES notation for 2-(6-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-4-methyl-1,3-thiazinane?
The canonical SMILES for 2-(6-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-4-methyl-1,3-thiazinane is CC1CCSC(c2cc(Br)c3c(c2)OCCCO3)N1.
What is the InChIKey of 2-(6-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-4-methyl-1,3-thiazinane?
The InChIKey is DHKFNUQLNSXIDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18BrNO2S/c1-9-3-6-19-14(16-9)10-7-11(15)13-12(8-10)17-4-2-5-18-13/h7-9,14,16H,2-6H2,1H3.
What are the key properties of 2-(6-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-4-methyl-1,3-thiazinane?
2-(6-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-4-methyl-1,3-thiazinane has a molecular weight of 344.27 g/mol, XLogP of 3.72, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-4-methyl-1,3-thiazinane is sourced from PubChem (CID 66234235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).