3-(8-thia-18-azatetracyclo[13.5.0.02,7.09,14]icosa-1(15),2,4,6,9,11,13-heptaen-18-yl)propan-1-ol

C21H23NOS — CID 12894570

IUPAC3-(8-thia-18-azatetracyclo[13.5.0.02,7.09,14]icosa-1(15),2,4,6,9,11,13-heptaen-18-yl)propan-1-ol
SMILESOCCCN1CCC2=C(CC1)c1ccccc1Sc1ccccc12
InChIInChI=1S/C21H23NOS/c23-15-5-12-22-13-10-16-17(11-14-22)19-7-2-4-9-21(19)24-20-8-3-1-6-18(16)20/h1-4,6-9,23H,5,10-15H2
InChIKeyYOWYFJZXQQEVDM-UHFFFAOYSA-N
MW337.49 g/mol
LogP4.54
Rot. Bonds3

About 3-(8-thia-18-azatetracyclo[13.5.0.02,7.09,14]icosa-1(15),2,4,6,9,11,13-heptaen-18-yl)propan-1-ol

3-(8-thia-18-azatetracyclo[13.5.0.02,7.09,14]icosa-1(15),2,4,6,9,11,13-heptaen-18-yl)propan-1-ol (PubChem CID 12894570) has the molecular formula C21H23NOS and a molecular weight of 337.49 g/mol. Its IUPAC name is 3-(8-thia-18-azatetracyclo[13.5.0.02,7.09,14]icosa-1(15),2,4,6,9,11,13-heptaen-18-yl)propan-1-ol.

Molecular Properties

Compound Name3-(8-thia-18-azatetracyclo[13.5.0.02,7.09,14]icosa-1(15),2,4,6,9,11,13-heptaen-18-yl)propan-1-ol
PubChem CID12894570
Molecular FormulaC21H23NOS
Molecular Weight337.49 g/mol
Exact Mass337.15
IUPAC Name3-(8-thia-18-azatetracyclo[13.5.0.02,7.09,14]icosa-1(15),2,4,6,9,11,13-heptaen-18-yl)propan-1-ol
SMILESOCCCN1CCC2=C(CC1)c1ccccc1Sc1ccccc12
InChIInChI=1S/C21H23NOS/c23-15-5-12-22-13-10-16-17(11-14-22)19-7-2-4-9-21(19)24-20-8-3-1-6-18(16)20/h1-4,6-9,23H,5,10-15H2
InChIKeyYOWYFJZXQQEVDM-UHFFFAOYSA-N
XLogP4.54
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.49
LogP ≤ 54.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(8-thia-18-azatetracyclo[13.5.0.02,7.09,14]icosa-1(15),2,4,6,9,11,13-heptaen-18-yl)propan-1-ol?
The IUPAC name of 3-(8-thia-18-azatetracyclo[13.5.0.02,7.09,14]icosa-1(15),2,4,6,9,11,13-heptaen-18-yl)propan-1-ol (CID 12894570) is 3-(8-thia-18-azatetracyclo[13.5.0.02,7.09,14]icosa-1(15),2,4,6,9,11,13-heptaen-18-yl)propan-1-ol.
What is the SMILES notation for 3-(8-thia-18-azatetracyclo[13.5.0.02,7.09,14]icosa-1(15),2,4,6,9,11,13-heptaen-18-yl)propan-1-ol?
The canonical SMILES for 3-(8-thia-18-azatetracyclo[13.5.0.02,7.09,14]icosa-1(15),2,4,6,9,11,13-heptaen-18-yl)propan-1-ol is OCCCN1CCC2=C(CC1)c1ccccc1Sc1ccccc12.
What is the InChIKey of 3-(8-thia-18-azatetracyclo[13.5.0.02,7.09,14]icosa-1(15),2,4,6,9,11,13-heptaen-18-yl)propan-1-ol?
The InChIKey is YOWYFJZXQQEVDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23NOS/c23-15-5-12-22-13-10-16-17(11-14-22)19-7-2-4-9-21(19)24-20-8-3-1-6-18(16)20/h1-4,6-9,23H,5,10-15H2.
What are the key properties of 3-(8-thia-18-azatetracyclo[13.5.0.02,7.09,14]icosa-1(15),2,4,6,9,11,13-heptaen-18-yl)propan-1-ol?
3-(8-thia-18-azatetracyclo[13.5.0.02,7.09,14]icosa-1(15),2,4,6,9,11,13-heptaen-18-yl)propan-1-ol has a molecular weight of 337.49 g/mol, XLogP of 4.54, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(8-thia-18-azatetracyclo[13.5.0.02,7.09,14]icosa-1(15),2,4,6,9,11,13-heptaen-18-yl)propan-1-ol is sourced from PubChem (CID 12894570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).