(1R,9R,10R)-6-thia-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4-diene

C15H21NS — CID 54185531

IUPAC(1R,9R,10R)-6-thia-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4-diene
SMILESC1=CSC2C[C@H]3NCC[C@@]4(CCCC[C@@H]34)C2=C1
InChIInChI=1S/C15H21NS/c1-2-6-15-7-8-16-13(11(15)4-1)10-14-12(15)5-3-9-17-14/h3,5,9,11,13-14,16H,1-2,4,6-8,10H2/t11-,13+,14?,15+/m0/s1
InChIKeyPEVBVWDLGKITIS-XNSVHDKESA-N
MW247.41 g/mol
LogP3.48
Rot. Bonds

About (1R,9R,10R)-6-thia-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4-diene

(1R,9R,10R)-6-thia-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4-diene (PubChem CID 54185531) has the molecular formula C15H21NS and a molecular weight of 247.41 g/mol. Its IUPAC name is (1R,9R,10R)-6-thia-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4-diene.

Molecular Properties

Compound Name(1R,9R,10R)-6-thia-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4-diene
PubChem CID54185531
Molecular FormulaC15H21NS
Molecular Weight247.41 g/mol
Exact Mass247.14
IUPAC Name(1R,9R,10R)-6-thia-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4-diene
SMILESC1=CSC2C[C@H]3NCC[C@@]4(CCCC[C@@H]34)C2=C1
InChIInChI=1S/C15H21NS/c1-2-6-15-7-8-16-13(11(15)4-1)10-14-12(15)5-3-9-17-14/h3,5,9,11,13-14,16H,1-2,4,6-8,10H2/t11-,13+,14?,15+/m0/s1
InChIKeyPEVBVWDLGKITIS-XNSVHDKESA-N
XLogP3.48
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.41
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (1R,9R,10R)-6-thia-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4-diene?
The IUPAC name of (1R,9R,10R)-6-thia-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4-diene (CID 54185531) is (1R,9R,10R)-6-thia-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4-diene.
What is the SMILES notation for (1R,9R,10R)-6-thia-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4-diene?
The canonical SMILES for (1R,9R,10R)-6-thia-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4-diene is C1=CSC2C[C@H]3NCC[C@@]4(CCCC[C@@H]34)C2=C1.
What is the InChIKey of (1R,9R,10R)-6-thia-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4-diene?
The InChIKey is PEVBVWDLGKITIS-XNSVHDKESA-N. The full InChI is InChI=1S/C15H21NS/c1-2-6-15-7-8-16-13(11(15)4-1)10-14-12(15)5-3-9-17-14/h3,5,9,11,13-14,16H,1-2,4,6-8,10H2/t11-,13+,14?,15+/m0/s1.
What are the key properties of (1R,9R,10R)-6-thia-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4-diene?
(1R,9R,10R)-6-thia-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4-diene has a molecular weight of 247.41 g/mol, XLogP of 3.48, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,9R,10R)-6-thia-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4-diene is sourced from PubChem (CID 54185531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).