(4aR,11bR)-3,4,4a,5,6,11b-hexahydro-2H-[1]benzothiepino[5,4-b][1,4]oxazine

C12H15NOS — CID 3064623

IUPAC(4aR,11bR)-3,4,4a,5,6,11b-hexahydro-2H-[1]benzothiepino[5,4-b][1,4]oxazine
SMILESc1ccc2c(c1)SCC[C@H]1NCCO[C@H]21
InChIInChI=1S/C12H15NOS/c1-2-4-11-9(3-1)12-10(5-8-15-11)13-6-7-14-12/h1-4,10,12-13H,5-8H2/t10-,12-/m1/s1
InChIKeyMBQZCDLUSIQFDD-ZYHUDNBSSA-N
MW221.32 g/mol
LogP2.21
Rot. Bonds

About (4aR,11bR)-3,4,4a,5,6,11b-hexahydro-2H-[1]benzothiepino[5,4-b][1,4]oxazine

(4aR,11bR)-3,4,4a,5,6,11b-hexahydro-2H-[1]benzothiepino[5,4-b][1,4]oxazine (PubChem CID 3064623) has the molecular formula C12H15NOS and a molecular weight of 221.32 g/mol. Its IUPAC name is (4aR,11bR)-3,4,4a,5,6,11b-hexahydro-2H-[1]benzothiepino[5,4-b][1,4]oxazine.

Molecular Properties

Compound Name(4aR,11bR)-3,4,4a,5,6,11b-hexahydro-2H-[1]benzothiepino[5,4-b][1,4]oxazine
PubChem CID3064623
Molecular FormulaC12H15NOS
Molecular Weight221.32 g/mol
Exact Mass221.09
IUPAC Name(4aR,11bR)-3,4,4a,5,6,11b-hexahydro-2H-[1]benzothiepino[5,4-b][1,4]oxazine
SMILESc1ccc2c(c1)SCC[C@H]1NCCO[C@H]21
InChIInChI=1S/C12H15NOS/c1-2-4-11-9(3-1)12-10(5-8-15-11)13-6-7-14-12/h1-4,10,12-13H,5-8H2/t10-,12-/m1/s1
InChIKeyMBQZCDLUSIQFDD-ZYHUDNBSSA-N
XLogP2.21
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.32
LogP ≤ 52.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (4aR,11bR)-3,4,4a,5,6,11b-hexahydro-2H-[1]benzothiepino[5,4-b][1,4]oxazine?
The IUPAC name of (4aR,11bR)-3,4,4a,5,6,11b-hexahydro-2H-[1]benzothiepino[5,4-b][1,4]oxazine (CID 3064623) is (4aR,11bR)-3,4,4a,5,6,11b-hexahydro-2H-[1]benzothiepino[5,4-b][1,4]oxazine.
What is the SMILES notation for (4aR,11bR)-3,4,4a,5,6,11b-hexahydro-2H-[1]benzothiepino[5,4-b][1,4]oxazine?
The canonical SMILES for (4aR,11bR)-3,4,4a,5,6,11b-hexahydro-2H-[1]benzothiepino[5,4-b][1,4]oxazine is c1ccc2c(c1)SCC[C@H]1NCCO[C@H]21.
What is the InChIKey of (4aR,11bR)-3,4,4a,5,6,11b-hexahydro-2H-[1]benzothiepino[5,4-b][1,4]oxazine?
The InChIKey is MBQZCDLUSIQFDD-ZYHUDNBSSA-N. The full InChI is InChI=1S/C12H15NOS/c1-2-4-11-9(3-1)12-10(5-8-15-11)13-6-7-14-12/h1-4,10,12-13H,5-8H2/t10-,12-/m1/s1.
What are the key properties of (4aR,11bR)-3,4,4a,5,6,11b-hexahydro-2H-[1]benzothiepino[5,4-b][1,4]oxazine?
(4aR,11bR)-3,4,4a,5,6,11b-hexahydro-2H-[1]benzothiepino[5,4-b][1,4]oxazine has a molecular weight of 221.32 g/mol, XLogP of 2.21, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,11bR)-3,4,4a,5,6,11b-hexahydro-2H-[1]benzothiepino[5,4-b][1,4]oxazine is sourced from PubChem (CID 3064623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).