(1R,10R)-13-thia-11,16-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,11-tetraene

C13H14N2S — CID 3058854

IUPAC(1R,10R)-13-thia-11,16-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,11-tetraene
SMILESc1ccc2c(c1)CC[C@H]1N=C3SCCN3[C@H]21
InChIInChI=1S/C13H14N2S/c1-2-4-10-9(3-1)5-6-11-12(10)15-7-8-16-13(15)14-11/h1-4,11-12H,5-8H2/t11-,12-/m1/s1
InChIKeyVCUHMAHSHXOKPT-VXGBXAGGSA-N
MW230.34 g/mol
LogP2.46
Rot. Bonds

About (1R,10R)-13-thia-11,16-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,11-tetraene

(1R,10R)-13-thia-11,16-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,11-tetraene (PubChem CID 3058854) has the molecular formula C13H14N2S and a molecular weight of 230.34 g/mol. Its IUPAC name is (1R,10R)-13-thia-11,16-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,11-tetraene.

Molecular Properties

Compound Name(1R,10R)-13-thia-11,16-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,11-tetraene
PubChem CID3058854
Molecular FormulaC13H14N2S
Molecular Weight230.34 g/mol
Exact Mass230.09
IUPAC Name(1R,10R)-13-thia-11,16-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,11-tetraene
SMILESc1ccc2c(c1)CC[C@H]1N=C3SCCN3[C@H]21
InChIInChI=1S/C13H14N2S/c1-2-4-10-9(3-1)5-6-11-12(10)15-7-8-16-13(15)14-11/h1-4,11-12H,5-8H2/t11-,12-/m1/s1
InChIKeyVCUHMAHSHXOKPT-VXGBXAGGSA-N
XLogP2.46
TPSA15.60 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.34
LogP ≤ 52.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (1R,10R)-13-thia-11,16-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,11-tetraene?
The IUPAC name of (1R,10R)-13-thia-11,16-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,11-tetraene (CID 3058854) is (1R,10R)-13-thia-11,16-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,11-tetraene.
What is the SMILES notation for (1R,10R)-13-thia-11,16-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,11-tetraene?
The canonical SMILES for (1R,10R)-13-thia-11,16-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,11-tetraene is c1ccc2c(c1)CC[C@H]1N=C3SCCN3[C@H]21.
What is the InChIKey of (1R,10R)-13-thia-11,16-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,11-tetraene?
The InChIKey is VCUHMAHSHXOKPT-VXGBXAGGSA-N. The full InChI is InChI=1S/C13H14N2S/c1-2-4-10-9(3-1)5-6-11-12(10)15-7-8-16-13(15)14-11/h1-4,11-12H,5-8H2/t11-,12-/m1/s1.
What are the key properties of (1R,10R)-13-thia-11,16-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,11-tetraene?
(1R,10R)-13-thia-11,16-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,11-tetraene has a molecular weight of 230.34 g/mol, XLogP of 2.46, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,10R)-13-thia-11,16-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,11-tetraene is sourced from PubChem (CID 3058854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).