tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-thiol

C16H14S — CID 10037222

IUPACtetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-thiol
SMILESSC1CC2c3ccccc3C1c1ccccc12
InChIInChI=1S/C16H14S/c17-15-9-14-10-5-1-3-7-12(10)16(15)13-8-4-2-6-11(13)14/h1-8,14-17H,9H2
InChIKeyFNHUFESPSQRQPG-UHFFFAOYSA-N
MW238.36 g/mol
LogP3.97
Rot. Bonds

About tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-thiol

tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-thiol (PubChem CID 10037222) has the molecular formula C16H14S and a molecular weight of 238.36 g/mol. Its IUPAC name is tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-thiol.

Molecular Properties

Compound Nametetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-thiol
PubChem CID10037222
Molecular FormulaC16H14S
Molecular Weight238.36 g/mol
Exact Mass238.08
IUPAC Nametetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-thiol
SMILESSC1CC2c3ccccc3C1c1ccccc12
InChIInChI=1S/C16H14S/c17-15-9-14-10-5-1-3-7-12(10)16(15)13-8-4-2-6-11(13)14/h1-8,14-17H,9H2
InChIKeyFNHUFESPSQRQPG-UHFFFAOYSA-N
XLogP3.97
TPSA0.00 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.36
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-thiol?
The IUPAC name of tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-thiol (CID 10037222) is tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-thiol.
What is the SMILES notation for tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-thiol?
The canonical SMILES for tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-thiol is SC1CC2c3ccccc3C1c1ccccc12.
What is the InChIKey of tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-thiol?
The InChIKey is FNHUFESPSQRQPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14S/c17-15-9-14-10-5-1-3-7-12(10)16(15)13-8-4-2-6-11(13)14/h1-8,14-17H,9H2.
What are the key properties of tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-thiol?
tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-thiol has a molecular weight of 238.36 g/mol, XLogP of 3.97, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-thiol is sourced from PubChem (CID 10037222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).