3-methyl-7-(methyldisulfanyl)-4,6-dihydro-2H-cyclohepta[e][1,3]oxazine

C11H15NOS2 — CID 139308502

IUPAC3-methyl-7-(methyldisulfanyl)-4,6-dihydro-2H-cyclohepta[e][1,3]oxazine
SMILESCSSC1=CC=C2OCN(C)CC2=CC1
InChIInChI=1S/C11H15NOS2/c1-12-7-9-3-4-10(15-14-2)5-6-11(9)13-8-12/h3,5-6H,4,7-8H2,1-2H3
InChIKeyCCBOGCSDQZAFHC-UHFFFAOYSA-N
MW241.38 g/mol
LogP3.02
Rot. Bonds2

About 3-methyl-7-(methyldisulfanyl)-4,6-dihydro-2H-cyclohepta[e][1,3]oxazine

3-methyl-7-(methyldisulfanyl)-4,6-dihydro-2H-cyclohepta[e][1,3]oxazine (PubChem CID 139308502) has the molecular formula C11H15NOS2 and a molecular weight of 241.38 g/mol. Its IUPAC name is 3-methyl-7-(methyldisulfanyl)-4,6-dihydro-2H-cyclohepta[e][1,3]oxazine.

Molecular Properties

Compound Name3-methyl-7-(methyldisulfanyl)-4,6-dihydro-2H-cyclohepta[e][1,3]oxazine
PubChem CID139308502
Molecular FormulaC11H15NOS2
Molecular Weight241.38 g/mol
Exact Mass241.06
IUPAC Name3-methyl-7-(methyldisulfanyl)-4,6-dihydro-2H-cyclohepta[e][1,3]oxazine
SMILESCSSC1=CC=C2OCN(C)CC2=CC1
InChIInChI=1S/C11H15NOS2/c1-12-7-9-3-4-10(15-14-2)5-6-11(9)13-8-12/h3,5-6H,4,7-8H2,1-2H3
InChIKeyCCBOGCSDQZAFHC-UHFFFAOYSA-N
XLogP3.02
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.38
LogP ≤ 53.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'disulphide', 'substructure': 'N/A'}

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Related Compounds

3-methyl-4,8-dihydro-2H-cyclohepta[e][1,3]oxazine-6-thiol
CID 139308944
ethane;(5Z,6E)-5-ethylidene-3-methyl-6-prop-2-enylidene-1,3-oxazinane
CID 143508035
(5Z,6E)-5-ethylidene-3-methyl-6-prop-2-enylidene-1,3-oxazinane
CID 143508036

Frequently Asked Questions

What is the IUPAC name of 3-methyl-7-(methyldisulfanyl)-4,6-dihydro-2H-cyclohepta[e][1,3]oxazine?
The IUPAC name of 3-methyl-7-(methyldisulfanyl)-4,6-dihydro-2H-cyclohepta[e][1,3]oxazine (CID 139308502) is 3-methyl-7-(methyldisulfanyl)-4,6-dihydro-2H-cyclohepta[e][1,3]oxazine.
What is the SMILES notation for 3-methyl-7-(methyldisulfanyl)-4,6-dihydro-2H-cyclohepta[e][1,3]oxazine?
The canonical SMILES for 3-methyl-7-(methyldisulfanyl)-4,6-dihydro-2H-cyclohepta[e][1,3]oxazine is CSSC1=CC=C2OCN(C)CC2=CC1.
What is the InChIKey of 3-methyl-7-(methyldisulfanyl)-4,6-dihydro-2H-cyclohepta[e][1,3]oxazine?
The InChIKey is CCBOGCSDQZAFHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15NOS2/c1-12-7-9-3-4-10(15-14-2)5-6-11(9)13-8-12/h3,5-6H,4,7-8H2,1-2H3.
What are the key properties of 3-methyl-7-(methyldisulfanyl)-4,6-dihydro-2H-cyclohepta[e][1,3]oxazine?
3-methyl-7-(methyldisulfanyl)-4,6-dihydro-2H-cyclohepta[e][1,3]oxazine has a molecular weight of 241.38 g/mol, XLogP of 3.02, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-7-(methyldisulfanyl)-4,6-dihydro-2H-cyclohepta[e][1,3]oxazine is sourced from PubChem (CID 139308502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).