(4aR,8aR)-spiro[4a,5,6,7,8,8a-hexahydro-3H-benzo[e][1,3]oxazine-4,1'-cyclohexane]-2-thione

C13H21NOS — CID 821408

IUPAC(4aR,8aR)-spiro[4a,5,6,7,8,8a-hexahydro-3H-benzo[e][1,3]oxazine-4,1'-cyclohexane]-2-thione
SMILESS=C1NC2(CCCCC2)[C@H]2CCCC[C@H]2O1
InChIInChI=1S/C13H21NOS/c16-12-14-13(8-4-1-5-9-13)10-6-2-3-7-11(10)15-12/h10-11H,1-9H2,(H,14,16)/t10-,11+/m0/s1
InChIKeyPGFAZFZATRJKKG-WDEREUQCSA-N
MW239.38 g/mol
LogP3.15
Rot. Bonds

About (4aR,8aR)-spiro[4a,5,6,7,8,8a-hexahydro-3H-benzo[e][1,3]oxazine-4,1'-cyclohexane]-2-thione

(4aR,8aR)-spiro[4a,5,6,7,8,8a-hexahydro-3H-benzo[e][1,3]oxazine-4,1'-cyclohexane]-2-thione (PubChem CID 821408) has the molecular formula C13H21NOS and a molecular weight of 239.38 g/mol. Its IUPAC name is (4aR,8aR)-spiro[4a,5,6,7,8,8a-hexahydro-3H-benzo[e][1,3]oxazine-4,1'-cyclohexane]-2-thione.

Molecular Properties

Compound Name(4aR,8aR)-spiro[4a,5,6,7,8,8a-hexahydro-3H-benzo[e][1,3]oxazine-4,1'-cyclohexane]-2-thione
PubChem CID821408
Molecular FormulaC13H21NOS
Molecular Weight239.38 g/mol
Exact Mass239.13
IUPAC Name(4aR,8aR)-spiro[4a,5,6,7,8,8a-hexahydro-3H-benzo[e][1,3]oxazine-4,1'-cyclohexane]-2-thione
SMILESS=C1NC2(CCCCC2)[C@H]2CCCC[C@H]2O1
InChIInChI=1S/C13H21NOS/c16-12-14-13(8-4-1-5-9-13)10-6-2-3-7-11(10)15-12/h10-11H,1-9H2,(H,14,16)/t10-,11+/m0/s1
InChIKeyPGFAZFZATRJKKG-WDEREUQCSA-N
XLogP3.15
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.38
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (4aR,8aR)-spiro[4a,5,6,7,8,8a-hexahydro-3H-benzo[e][1,3]oxazine-4,1'-cyclohexane]-2-thione with MolForge

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Related Compounds

spiro[3,4a,5,6,7,7a-hexahydrocyclopenta[e][1,3]oxazine-4,1'-cyclopentane]-2-thione
CID 14709373
4-propan-2-yl-2-sulfanylidene-4,4a,5,6,7,8-hexahydro-3H-benzo[e][1,3]oxazine-8a-carbonitrile
CID 5369107
(3R)-4-methyl-1-azaspiro[2.6]nonane
CID 121388588
methyl (3S,3aS,9aS)-3-hydroxy-2-oxo-3a,4,5,6,7,8,9,9a-octahydrocycloocta[b]furan-3-carboxylate
CID 101008088
methyl (3R,3aR,9aR)-3-hydroxy-2-oxo-3a,4,5,6,7,8,9,9a-octahydrocycloocta[b]furan-3-carboxylate
CID 15442831
(8S,9R,10R,12R)-tetracyclo[6.5.0.01,9.010,12]tridecane
CID 102285377
(4aR,7aS)-spiro[3,4a,5,6,7,7a-hexahydrocyclopenta[e][1,3]oxazine-2,1'-cyclohexane]-4-one
CID 12581843
(1S,6R,7S)-13-oxatricyclo[5.4.2.01,6]tridecane-5,12-dione
CID 146166125
(6R)-7,15-dioxatricyclo[12.1.0.06,8]pentadecane
CID 122419523
25-oxabicyclo[22.1.0]pentacosane
CID 156633217
7,15-dioxatricyclo[12.1.0.06,8]pentadecane
CID 88907444
(4aR,8aR)-8a-hydroxy-1-(propan-2-ylideneamino)spiro[3,4a,5,6,7,8-hexahydroquinazoline-4,1'-cyclohexane]-2-thione
CID 40531407

Frequently Asked Questions

What is the IUPAC name of (4aR,8aR)-spiro[4a,5,6,7,8,8a-hexahydro-3H-benzo[e][1,3]oxazine-4,1'-cyclohexane]-2-thione?
The IUPAC name of (4aR,8aR)-spiro[4a,5,6,7,8,8a-hexahydro-3H-benzo[e][1,3]oxazine-4,1'-cyclohexane]-2-thione (CID 821408) is (4aR,8aR)-spiro[4a,5,6,7,8,8a-hexahydro-3H-benzo[e][1,3]oxazine-4,1'-cyclohexane]-2-thione.
What is the SMILES notation for (4aR,8aR)-spiro[4a,5,6,7,8,8a-hexahydro-3H-benzo[e][1,3]oxazine-4,1'-cyclohexane]-2-thione?
The canonical SMILES for (4aR,8aR)-spiro[4a,5,6,7,8,8a-hexahydro-3H-benzo[e][1,3]oxazine-4,1'-cyclohexane]-2-thione is S=C1NC2(CCCCC2)[C@H]2CCCC[C@H]2O1.
What is the InChIKey of (4aR,8aR)-spiro[4a,5,6,7,8,8a-hexahydro-3H-benzo[e][1,3]oxazine-4,1'-cyclohexane]-2-thione?
The InChIKey is PGFAZFZATRJKKG-WDEREUQCSA-N. The full InChI is InChI=1S/C13H21NOS/c16-12-14-13(8-4-1-5-9-13)10-6-2-3-7-11(10)15-12/h10-11H,1-9H2,(H,14,16)/t10-,11+/m0/s1.
What are the key properties of (4aR,8aR)-spiro[4a,5,6,7,8,8a-hexahydro-3H-benzo[e][1,3]oxazine-4,1'-cyclohexane]-2-thione?
(4aR,8aR)-spiro[4a,5,6,7,8,8a-hexahydro-3H-benzo[e][1,3]oxazine-4,1'-cyclohexane]-2-thione has a molecular weight of 239.38 g/mol, XLogP of 3.15, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,8aR)-spiro[4a,5,6,7,8,8a-hexahydro-3H-benzo[e][1,3]oxazine-4,1'-cyclohexane]-2-thione is sourced from PubChem (CID 821408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).