3-thia-7-azabicyclo[7.5.0]tetradec-1(9)-ene

C12H21NS — CID 174304937

IUPAC3-thia-7-azabicyclo[7.5.0]tetradec-1(9)-ene
SMILESC1CCC2=C(CC1)CSCCCNC2
InChIInChI=1S/C12H21NS/c1-2-5-11-9-13-7-4-8-14-10-12(11)6-3-1/h13H,1-10H2
InChIKeyVQGSUFMIDATDHA-UHFFFAOYSA-N
MW211.37 g/mol
LogP2.97
Rot. Bonds

About 3-thia-7-azabicyclo[7.5.0]tetradec-1(9)-ene

3-thia-7-azabicyclo[7.5.0]tetradec-1(9)-ene (PubChem CID 174304937) has the molecular formula C12H21NS and a molecular weight of 211.37 g/mol. Its IUPAC name is 3-thia-7-azabicyclo[7.5.0]tetradec-1(9)-ene.

Molecular Properties

Compound Name3-thia-7-azabicyclo[7.5.0]tetradec-1(9)-ene
PubChem CID174304937
Molecular FormulaC12H21NS
Molecular Weight211.37 g/mol
Exact Mass211.14
IUPAC Name3-thia-7-azabicyclo[7.5.0]tetradec-1(9)-ene
SMILESC1CCC2=C(CC1)CSCCCNC2
InChIInChI=1S/C12H21NS/c1-2-5-11-9-13-7-4-8-14-10-12(11)6-3-1/h13H,1-10H2
InChIKeyVQGSUFMIDATDHA-UHFFFAOYSA-N
XLogP2.97
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.37
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-thia-7-azabicyclo[7.5.0]tetradec-1(9)-ene?
The IUPAC name of 3-thia-7-azabicyclo[7.5.0]tetradec-1(9)-ene (CID 174304937) is 3-thia-7-azabicyclo[7.5.0]tetradec-1(9)-ene.
What is the SMILES notation for 3-thia-7-azabicyclo[7.5.0]tetradec-1(9)-ene?
The canonical SMILES for 3-thia-7-azabicyclo[7.5.0]tetradec-1(9)-ene is C1CCC2=C(CC1)CSCCCNC2.
What is the InChIKey of 3-thia-7-azabicyclo[7.5.0]tetradec-1(9)-ene?
The InChIKey is VQGSUFMIDATDHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21NS/c1-2-5-11-9-13-7-4-8-14-10-12(11)6-3-1/h13H,1-10H2.
What are the key properties of 3-thia-7-azabicyclo[7.5.0]tetradec-1(9)-ene?
3-thia-7-azabicyclo[7.5.0]tetradec-1(9)-ene has a molecular weight of 211.37 g/mol, XLogP of 2.97, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-thia-7-azabicyclo[7.5.0]tetradec-1(9)-ene is sourced from PubChem (CID 174304937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).