2,3-dimethyl-4a,5,6,11b-tetrahydro-3H-[1]benzoxepino[4,5-b][1,4]thiazine

C14H17NOS — CID 90301354

IUPAC2,3-dimethyl-4a,5,6,11b-tetrahydro-3H-[1]benzoxepino[4,5-b][1,4]thiazine
SMILESCC1=NC2c3ccccc3OCCC2SC1C
InChIInChI=1S/C14H17NOS/c1-9-10(2)17-13-7-8-16-12-6-4-3-5-11(12)14(13)15-9/h3-6,10,13-14H,7-8H2,1-2H3
InChIKeyYRTNIBKUJXYIJA-UHFFFAOYSA-N
MW247.36 g/mol
LogP3.47
Rot. Bonds

About 2,3-dimethyl-4a,5,6,11b-tetrahydro-3H-[1]benzoxepino[4,5-b][1,4]thiazine

2,3-dimethyl-4a,5,6,11b-tetrahydro-3H-[1]benzoxepino[4,5-b][1,4]thiazine (PubChem CID 90301354) has the molecular formula C14H17NOS and a molecular weight of 247.36 g/mol. Its IUPAC name is 2,3-dimethyl-4a,5,6,11b-tetrahydro-3H-[1]benzoxepino[4,5-b][1,4]thiazine.

Molecular Properties

Compound Name2,3-dimethyl-4a,5,6,11b-tetrahydro-3H-[1]benzoxepino[4,5-b][1,4]thiazine
PubChem CID90301354
Molecular FormulaC14H17NOS
Molecular Weight247.36 g/mol
Exact Mass247.10
IUPAC Name2,3-dimethyl-4a,5,6,11b-tetrahydro-3H-[1]benzoxepino[4,5-b][1,4]thiazine
SMILESCC1=NC2c3ccccc3OCCC2SC1C
InChIInChI=1S/C14H17NOS/c1-9-10(2)17-13-7-8-16-12-6-4-3-5-11(12)14(13)15-9/h3-6,10,13-14H,7-8H2,1-2H3
InChIKeyYRTNIBKUJXYIJA-UHFFFAOYSA-N
XLogP3.47
TPSA21.59 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.36
LogP ≤ 53.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 2,3-dimethyl-4a,5,6,11b-tetrahydro-3H-[1]benzoxepino[4,5-b][1,4]thiazine with MolForge

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Related Compounds

(4S)-4-iodo-3,4-dihydro-2H-chromene
CID 146562180
5-methyl-3,5-dihydro-2H-1-benzoxepin-4-one
CID 84655541
ethane;N-methyl-3,4-dihydro-2H-chromen-4-amine
CID 143399161
N-(3,4-dihydro-2H-chromen-4-yl)-5-methyl-4,5-dihydro-1,3-thiazol-2-amine
CID 62366966
1a,2,3,8b-tetrahydrooxireno[2,3-d][1]benzoxepine
CID 13149080
N-(2,6-dimethylcyclohexyl)-3,4-dihydro-2H-chromen-4-amine
CID 43223515
N-(3,4-dihydro-2H-chromen-4-yl)-2,5-dimethylpyrrol-1-amine
CID 79101117
ethane;4-ethyl-3,4-dihydro-2H-chromene
CID 169111717
N-(3,4-dihydro-2H-chromen-4-yl)-5-methoxypyrimidin-2-amine
CID 114600554
N-[(5-methylthiophen-2-yl)methyl]-3,4-dihydro-2H-chromen-4-amine
CID 43223509
[(4R)-3,4-dihydro-2H-chromen-4-yl]methanamine
CID 51887493
(4R)-N-iodo-3,4-dihydro-2H-chromen-4-amine
CID 163411426

Frequently Asked Questions

What is the IUPAC name of 2,3-dimethyl-4a,5,6,11b-tetrahydro-3H-[1]benzoxepino[4,5-b][1,4]thiazine?
The IUPAC name of 2,3-dimethyl-4a,5,6,11b-tetrahydro-3H-[1]benzoxepino[4,5-b][1,4]thiazine (CID 90301354) is 2,3-dimethyl-4a,5,6,11b-tetrahydro-3H-[1]benzoxepino[4,5-b][1,4]thiazine.
What is the SMILES notation for 2,3-dimethyl-4a,5,6,11b-tetrahydro-3H-[1]benzoxepino[4,5-b][1,4]thiazine?
The canonical SMILES for 2,3-dimethyl-4a,5,6,11b-tetrahydro-3H-[1]benzoxepino[4,5-b][1,4]thiazine is CC1=NC2c3ccccc3OCCC2SC1C.
What is the InChIKey of 2,3-dimethyl-4a,5,6,11b-tetrahydro-3H-[1]benzoxepino[4,5-b][1,4]thiazine?
The InChIKey is YRTNIBKUJXYIJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NOS/c1-9-10(2)17-13-7-8-16-12-6-4-3-5-11(12)14(13)15-9/h3-6,10,13-14H,7-8H2,1-2H3.
What are the key properties of 2,3-dimethyl-4a,5,6,11b-tetrahydro-3H-[1]benzoxepino[4,5-b][1,4]thiazine?
2,3-dimethyl-4a,5,6,11b-tetrahydro-3H-[1]benzoxepino[4,5-b][1,4]thiazine has a molecular weight of 247.36 g/mol, XLogP of 3.47, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dimethyl-4a,5,6,11b-tetrahydro-3H-[1]benzoxepino[4,5-b][1,4]thiazine is sourced from PubChem (CID 90301354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).