(4aR,8aS)-4a-thiophen-2-yl-2,3,4,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine;hydrochloride

C12H18ClNOS — CID 170775212

IUPAC(4aR,8aS)-4a-thiophen-2-yl-2,3,4,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine;hydrochloride
SMILESCl.c1csc([C@@]23CCCC[C@@H]2OCCN3)c1
InChIInChI=1S/C12H17NOS.ClH/c1-2-6-12(11-5-3-9-15-11)10(4-1)14-8-7-13-12;/h3,5,9-10,13H,1-2,4,6-8H2;1H/t10-,12+;/m0./s1
InChIKeyGNOOWKCRCYEHRP-XOZOLZJESA-N
MW259.80 g/mol
LogP2.93
Rot. Bonds1

About (4aR,8aS)-4a-thiophen-2-yl-2,3,4,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine;hydrochloride

(4aR,8aS)-4a-thiophen-2-yl-2,3,4,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine;hydrochloride (PubChem CID 170775212) has the molecular formula C12H18ClNOS and a molecular weight of 259.80 g/mol. Its IUPAC name is (4aR,8aS)-4a-thiophen-2-yl-2,3,4,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine;hydrochloride.

Molecular Properties

Compound Name(4aR,8aS)-4a-thiophen-2-yl-2,3,4,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine;hydrochloride
PubChem CID170775212
Molecular FormulaC12H18ClNOS
Molecular Weight259.80 g/mol
Exact Mass259.08
IUPAC Name(4aR,8aS)-4a-thiophen-2-yl-2,3,4,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine;hydrochloride
SMILESCl.c1csc([C@@]23CCCC[C@@H]2OCCN3)c1
InChIInChI=1S/C12H17NOS.ClH/c1-2-6-12(11-5-3-9-15-11)10(4-1)14-8-7-13-12;/h3,5,9-10,13H,1-2,4,6-8H2;1H/t10-,12+;/m0./s1
InChIKeyGNOOWKCRCYEHRP-XOZOLZJESA-N
XLogP2.93
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.80
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (4aR,8aS)-4a-thiophen-2-yl-2,3,4,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine;hydrochloride?
The IUPAC name of (4aR,8aS)-4a-thiophen-2-yl-2,3,4,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine;hydrochloride (CID 170775212) is (4aR,8aS)-4a-thiophen-2-yl-2,3,4,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine;hydrochloride.
What is the SMILES notation for (4aR,8aS)-4a-thiophen-2-yl-2,3,4,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine;hydrochloride?
The canonical SMILES for (4aR,8aS)-4a-thiophen-2-yl-2,3,4,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine;hydrochloride is Cl.c1csc([C@@]23CCCC[C@@H]2OCCN3)c1.
What is the InChIKey of (4aR,8aS)-4a-thiophen-2-yl-2,3,4,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine;hydrochloride?
The InChIKey is GNOOWKCRCYEHRP-XOZOLZJESA-N. The full InChI is InChI=1S/C12H17NOS.ClH/c1-2-6-12(11-5-3-9-15-11)10(4-1)14-8-7-13-12;/h3,5,9-10,13H,1-2,4,6-8H2;1H/t10-,12+;/m0./s1.
What are the key properties of (4aR,8aS)-4a-thiophen-2-yl-2,3,4,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine;hydrochloride?
(4aR,8aS)-4a-thiophen-2-yl-2,3,4,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine;hydrochloride has a molecular weight of 259.80 g/mol, XLogP of 2.93, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,8aS)-4a-thiophen-2-yl-2,3,4,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine;hydrochloride is sourced from PubChem (CID 170775212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).