8-thiatetracyclo[9.7.0.02,7.013,18]octadeca-1(11),2,4,6,13,15,17-heptaen-12-one

C17H12OS — CID 154103054

IUPAC8-thiatetracyclo[9.7.0.02,7.013,18]octadeca-1(11),2,4,6,13,15,17-heptaen-12-one
SMILESO=C1C2=C(c3ccccc3SCC2)c2ccccc21
InChIInChI=1S/C17H12OS/c18-17-12-6-2-1-5-11(12)16-13-7-3-4-8-15(13)19-10-9-14(16)17/h1-8H,9-10H2
InChIKeyXUNVRPPFVCHNHA-UHFFFAOYSA-N
MW264.35 g/mol
LogP4.18
Rot. Bonds

About 8-thiatetracyclo[9.7.0.02,7.013,18]octadeca-1(11),2,4,6,13,15,17-heptaen-12-one

8-thiatetracyclo[9.7.0.02,7.013,18]octadeca-1(11),2,4,6,13,15,17-heptaen-12-one (PubChem CID 154103054) has the molecular formula C17H12OS and a molecular weight of 264.35 g/mol. Its IUPAC name is 8-thiatetracyclo[9.7.0.02,7.013,18]octadeca-1(11),2,4,6,13,15,17-heptaen-12-one.

Molecular Properties

Compound Name8-thiatetracyclo[9.7.0.02,7.013,18]octadeca-1(11),2,4,6,13,15,17-heptaen-12-one
PubChem CID154103054
Molecular FormulaC17H12OS
Molecular Weight264.35 g/mol
Exact Mass264.06
IUPAC Name8-thiatetracyclo[9.7.0.02,7.013,18]octadeca-1(11),2,4,6,13,15,17-heptaen-12-one
SMILESO=C1C2=C(c3ccccc3SCC2)c2ccccc21
InChIInChI=1S/C17H12OS/c18-17-12-6-2-1-5-11(12)16-13-7-3-4-8-15(13)19-10-9-14(16)17/h1-8H,9-10H2
InChIKeyXUNVRPPFVCHNHA-UHFFFAOYSA-N
XLogP4.18
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.35
LogP ≤ 54.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 8-thiatetracyclo[9.7.0.02,7.013,18]octadeca-1(11),2,4,6,13,15,17-heptaen-12-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 8-thiatetracyclo[9.7.0.02,7.013,18]octadeca-1(11),2,4,6,13,15,17-heptaen-12-one?
The IUPAC name of 8-thiatetracyclo[9.7.0.02,7.013,18]octadeca-1(11),2,4,6,13,15,17-heptaen-12-one (CID 154103054) is 8-thiatetracyclo[9.7.0.02,7.013,18]octadeca-1(11),2,4,6,13,15,17-heptaen-12-one.
What is the SMILES notation for 8-thiatetracyclo[9.7.0.02,7.013,18]octadeca-1(11),2,4,6,13,15,17-heptaen-12-one?
The canonical SMILES for 8-thiatetracyclo[9.7.0.02,7.013,18]octadeca-1(11),2,4,6,13,15,17-heptaen-12-one is O=C1C2=C(c3ccccc3SCC2)c2ccccc21.
What is the InChIKey of 8-thiatetracyclo[9.7.0.02,7.013,18]octadeca-1(11),2,4,6,13,15,17-heptaen-12-one?
The InChIKey is XUNVRPPFVCHNHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12OS/c18-17-12-6-2-1-5-11(12)16-13-7-3-4-8-15(13)19-10-9-14(16)17/h1-8H,9-10H2.
What are the key properties of 8-thiatetracyclo[9.7.0.02,7.013,18]octadeca-1(11),2,4,6,13,15,17-heptaen-12-one?
8-thiatetracyclo[9.7.0.02,7.013,18]octadeca-1(11),2,4,6,13,15,17-heptaen-12-one has a molecular weight of 264.35 g/mol, XLogP of 4.18, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 8-thiatetracyclo[9.7.0.02,7.013,18]octadeca-1(11),2,4,6,13,15,17-heptaen-12-one is sourced from PubChem (CID 154103054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).