10-prop-2-enyl-6-thia-10-azatricyclo[11.4.0.03,7]heptadeca-1(17),3(7),4,13,15-pentaene

C18H21NS — CID 11601627

IUPAC10-prop-2-enyl-6-thia-10-azatricyclo[11.4.0.03,7]heptadeca-1(17),3(7),4,13,15-pentaene
SMILESC=CCN1CCc2ccccc2Cc2ccsc2CC1
InChIInChI=1S/C18H21NS/c1-2-10-19-11-7-15-5-3-4-6-16(15)14-17-9-13-20-18(17)8-12-19/h2-6,9,13H,1,7-8,10-12,14H2
InChIKeyORWJOWKBZHUXMP-UHFFFAOYSA-N
MW283.44 g/mol
LogP3.93
Rot. Bonds2

About 10-prop-2-enyl-6-thia-10-azatricyclo[11.4.0.03,7]heptadeca-1(17),3(7),4,13,15-pentaene

10-prop-2-enyl-6-thia-10-azatricyclo[11.4.0.03,7]heptadeca-1(17),3(7),4,13,15-pentaene (PubChem CID 11601627) has the molecular formula C18H21NS and a molecular weight of 283.44 g/mol. Its IUPAC name is 10-prop-2-enyl-6-thia-10-azatricyclo[11.4.0.03,7]heptadeca-1(17),3(7),4,13,15-pentaene.

Molecular Properties

Compound Name10-prop-2-enyl-6-thia-10-azatricyclo[11.4.0.03,7]heptadeca-1(17),3(7),4,13,15-pentaene
PubChem CID11601627
Molecular FormulaC18H21NS
Molecular Weight283.44 g/mol
Exact Mass283.14
IUPAC Name10-prop-2-enyl-6-thia-10-azatricyclo[11.4.0.03,7]heptadeca-1(17),3(7),4,13,15-pentaene
SMILESC=CCN1CCc2ccccc2Cc2ccsc2CC1
InChIInChI=1S/C18H21NS/c1-2-10-19-11-7-15-5-3-4-6-16(15)14-17-9-13-20-18(17)8-12-19/h2-6,9,13H,1,7-8,10-12,14H2
InChIKeyORWJOWKBZHUXMP-UHFFFAOYSA-N
XLogP3.93
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.44
LogP ≤ 53.93
H-Bond Donors ≤ 50
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 10-prop-2-enyl-6-thia-10-azatricyclo[11.4.0.03,7]heptadeca-1(17),3(7),4,13,15-pentaene?
The IUPAC name of 10-prop-2-enyl-6-thia-10-azatricyclo[11.4.0.03,7]heptadeca-1(17),3(7),4,13,15-pentaene (CID 11601627) is 10-prop-2-enyl-6-thia-10-azatricyclo[11.4.0.03,7]heptadeca-1(17),3(7),4,13,15-pentaene.
What is the SMILES notation for 10-prop-2-enyl-6-thia-10-azatricyclo[11.4.0.03,7]heptadeca-1(17),3(7),4,13,15-pentaene?
The canonical SMILES for 10-prop-2-enyl-6-thia-10-azatricyclo[11.4.0.03,7]heptadeca-1(17),3(7),4,13,15-pentaene is C=CCN1CCc2ccccc2Cc2ccsc2CC1.
What is the InChIKey of 10-prop-2-enyl-6-thia-10-azatricyclo[11.4.0.03,7]heptadeca-1(17),3(7),4,13,15-pentaene?
The InChIKey is ORWJOWKBZHUXMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21NS/c1-2-10-19-11-7-15-5-3-4-6-16(15)14-17-9-13-20-18(17)8-12-19/h2-6,9,13H,1,7-8,10-12,14H2.
What are the key properties of 10-prop-2-enyl-6-thia-10-azatricyclo[11.4.0.03,7]heptadeca-1(17),3(7),4,13,15-pentaene?
10-prop-2-enyl-6-thia-10-azatricyclo[11.4.0.03,7]heptadeca-1(17),3(7),4,13,15-pentaene has a molecular weight of 283.44 g/mol, XLogP of 3.93, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 10-prop-2-enyl-6-thia-10-azatricyclo[11.4.0.03,7]heptadeca-1(17),3(7),4,13,15-pentaene is sourced from PubChem (CID 11601627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).