10-thiatetracyclo[6.5.0.02,7.09,11]trideca-1,3,5,7,12-pentaene

C12H8S — CID 87381299

IUPAC10-thiatetracyclo[6.5.0.02,7.09,11]trideca-1,3,5,7,12-pentaene
SMILESC1=CC2SC2C2=c3ccccc3=C12
InChIInChI=1S/C12H8S/c1-2-4-8-7(3-1)9-5-6-10-12(13-10)11(8)9/h1-6,10,12H
InChIKeyHXROKIMWMCMCOF-UHFFFAOYSA-N
MW184.26 g/mol
LogP1.06
Rot. Bonds

About 10-thiatetracyclo[6.5.0.02,7.09,11]trideca-1,3,5,7,12-pentaene

10-thiatetracyclo[6.5.0.02,7.09,11]trideca-1,3,5,7,12-pentaene (PubChem CID 87381299) has the molecular formula C12H8S and a molecular weight of 184.26 g/mol. Its IUPAC name is 10-thiatetracyclo[6.5.0.02,7.09,11]trideca-1,3,5,7,12-pentaene.

Molecular Properties

Compound Name10-thiatetracyclo[6.5.0.02,7.09,11]trideca-1,3,5,7,12-pentaene
PubChem CID87381299
Molecular FormulaC12H8S
Molecular Weight184.26 g/mol
Exact Mass184.03
IUPAC Name10-thiatetracyclo[6.5.0.02,7.09,11]trideca-1,3,5,7,12-pentaene
SMILESC1=CC2SC2C2=c3ccccc3=C12
InChIInChI=1S/C12H8S/c1-2-4-8-7(3-1)9-5-6-10-12(13-10)11(8)9/h1-6,10,12H
InChIKeyHXROKIMWMCMCOF-UHFFFAOYSA-N
XLogP1.06
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.26
LogP ≤ 51.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 10-thiatetracyclo[6.5.0.02,7.09,11]trideca-1,3,5,7,12-pentaene?
The IUPAC name of 10-thiatetracyclo[6.5.0.02,7.09,11]trideca-1,3,5,7,12-pentaene (CID 87381299) is 10-thiatetracyclo[6.5.0.02,7.09,11]trideca-1,3,5,7,12-pentaene.
What is the SMILES notation for 10-thiatetracyclo[6.5.0.02,7.09,11]trideca-1,3,5,7,12-pentaene?
The canonical SMILES for 10-thiatetracyclo[6.5.0.02,7.09,11]trideca-1,3,5,7,12-pentaene is C1=CC2SC2C2=c3ccccc3=C12.
What is the InChIKey of 10-thiatetracyclo[6.5.0.02,7.09,11]trideca-1,3,5,7,12-pentaene?
The InChIKey is HXROKIMWMCMCOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8S/c1-2-4-8-7(3-1)9-5-6-10-12(13-10)11(8)9/h1-6,10,12H.
What are the key properties of 10-thiatetracyclo[6.5.0.02,7.09,11]trideca-1,3,5,7,12-pentaene?
10-thiatetracyclo[6.5.0.02,7.09,11]trideca-1,3,5,7,12-pentaene has a molecular weight of 184.26 g/mol, XLogP of 1.06, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 10-thiatetracyclo[6.5.0.02,7.09,11]trideca-1,3,5,7,12-pentaene is sourced from PubChem (CID 87381299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).