(1S,5R,7R)-6,6-dimethyl-3-methylsulfanyl-2-azatricyclo[5.4.0.01,5]undec-2-ene

C13H21NS — CID 51412944

IUPAC(1S,5R,7R)-6,6-dimethyl-3-methylsulfanyl-2-azatricyclo[5.4.0.01,5]undec-2-ene
SMILESCSC1=N[C@@]23CCCC[C@@H]2C(C)(C)[C@H]3C1
InChIInChI=1S/C13H21NS/c1-12(2)9-6-4-5-7-13(9)10(12)8-11(14-13)15-3/h9-10H,4-8H2,1-3H3/t9-,10-,13+/m1/s1
InChIKeyFHKLDJIMRFOYKA-BREBYQMCSA-N
MW223.38 g/mol
LogP3.74
Rot. Bonds

About (1S,5R,7R)-6,6-dimethyl-3-methylsulfanyl-2-azatricyclo[5.4.0.01,5]undec-2-ene

(1S,5R,7R)-6,6-dimethyl-3-methylsulfanyl-2-azatricyclo[5.4.0.01,5]undec-2-ene (PubChem CID 51412944) has the molecular formula C13H21NS and a molecular weight of 223.38 g/mol. Its IUPAC name is (1S,5R,7R)-6,6-dimethyl-3-methylsulfanyl-2-azatricyclo[5.4.0.01,5]undec-2-ene.

Molecular Properties

Compound Name(1S,5R,7R)-6,6-dimethyl-3-methylsulfanyl-2-azatricyclo[5.4.0.01,5]undec-2-ene
PubChem CID51412944
Molecular FormulaC13H21NS
Molecular Weight223.38 g/mol
Exact Mass223.14
IUPAC Name(1S,5R,7R)-6,6-dimethyl-3-methylsulfanyl-2-azatricyclo[5.4.0.01,5]undec-2-ene
SMILESCSC1=N[C@@]23CCCC[C@@H]2C(C)(C)[C@H]3C1
InChIInChI=1S/C13H21NS/c1-12(2)9-6-4-5-7-13(9)10(12)8-11(14-13)15-3/h9-10H,4-8H2,1-3H3/t9-,10-,13+/m1/s1
InChIKeyFHKLDJIMRFOYKA-BREBYQMCSA-N
XLogP3.74
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.38
LogP ≤ 53.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (1S,5R,7R)-6,6-dimethyl-3-methylsulfanyl-2-azatricyclo[5.4.0.01,5]undec-2-ene?
The IUPAC name of (1S,5R,7R)-6,6-dimethyl-3-methylsulfanyl-2-azatricyclo[5.4.0.01,5]undec-2-ene (CID 51412944) is (1S,5R,7R)-6,6-dimethyl-3-methylsulfanyl-2-azatricyclo[5.4.0.01,5]undec-2-ene.
What is the SMILES notation for (1S,5R,7R)-6,6-dimethyl-3-methylsulfanyl-2-azatricyclo[5.4.0.01,5]undec-2-ene?
The canonical SMILES for (1S,5R,7R)-6,6-dimethyl-3-methylsulfanyl-2-azatricyclo[5.4.0.01,5]undec-2-ene is CSC1=N[C@@]23CCCC[C@@H]2C(C)(C)[C@H]3C1.
What is the InChIKey of (1S,5R,7R)-6,6-dimethyl-3-methylsulfanyl-2-azatricyclo[5.4.0.01,5]undec-2-ene?
The InChIKey is FHKLDJIMRFOYKA-BREBYQMCSA-N. The full InChI is InChI=1S/C13H21NS/c1-12(2)9-6-4-5-7-13(9)10(12)8-11(14-13)15-3/h9-10H,4-8H2,1-3H3/t9-,10-,13+/m1/s1.
What are the key properties of (1S,5R,7R)-6,6-dimethyl-3-methylsulfanyl-2-azatricyclo[5.4.0.01,5]undec-2-ene?
(1S,5R,7R)-6,6-dimethyl-3-methylsulfanyl-2-azatricyclo[5.4.0.01,5]undec-2-ene has a molecular weight of 223.38 g/mol, XLogP of 3.74, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5R,7R)-6,6-dimethyl-3-methylsulfanyl-2-azatricyclo[5.4.0.01,5]undec-2-ene is sourced from PubChem (CID 51412944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).