9-(cyclohexen-1-yl)-8a,9-dihydrobenzo[f][2]benzothiole 2-oxide

C18H18OS — CID 15959545

IUPAC9-(cyclohexen-1-yl)-8a,9-dihydrobenzo[f][2]benzothiole 2-oxide
SMILESO=S1C=C2C=C3C=CC=CC3C(C3=CCCCC3)C2=C1
InChIInChI=1S/C18H18OS/c19-20-11-15-10-14-8-4-5-9-16(14)18(17(15)12-20)13-6-2-1-3-7-13/h4-6,8-12,16,18H,1-3,7H2
InChIKeyOQNUWDNPTWGURQ-UHFFFAOYSA-N
MW282.41 g/mol
LogP4.32
Rot. Bonds1

About 9-(cyclohexen-1-yl)-8a,9-dihydrobenzo[f][2]benzothiole 2-oxide

9-(cyclohexen-1-yl)-8a,9-dihydrobenzo[f][2]benzothiole 2-oxide (PubChem CID 15959545) has the molecular formula C18H18OS and a molecular weight of 282.41 g/mol. Its IUPAC name is 9-(cyclohexen-1-yl)-8a,9-dihydrobenzo[f][2]benzothiole 2-oxide.

Molecular Properties

Compound Name9-(cyclohexen-1-yl)-8a,9-dihydrobenzo[f][2]benzothiole 2-oxide
PubChem CID15959545
Molecular FormulaC18H18OS
Molecular Weight282.41 g/mol
Exact Mass282.11
IUPAC Name9-(cyclohexen-1-yl)-8a,9-dihydrobenzo[f][2]benzothiole 2-oxide
SMILESO=S1C=C2C=C3C=CC=CC3C(C3=CCCCC3)C2=C1
InChIInChI=1S/C18H18OS/c19-20-11-15-10-14-8-4-5-9-16(14)18(17(15)12-20)13-6-2-1-3-7-13/h4-6,8-12,16,18H,1-3,7H2
InChIKeyOQNUWDNPTWGURQ-UHFFFAOYSA-N
XLogP4.32
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.41
LogP ≤ 54.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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 9-(cyclohexen-1-yl)-8a,9-dihydrobenzo[f][2]benzothiole 2-oxide?
The IUPAC name of 9-(cyclohexen-1-yl)-8a,9-dihydrobenzo[f][2]benzothiole 2-oxide (CID 15959545) is 9-(cyclohexen-1-yl)-8a,9-dihydrobenzo[f][2]benzothiole 2-oxide.
What is the SMILES notation for 9-(cyclohexen-1-yl)-8a,9-dihydrobenzo[f][2]benzothiole 2-oxide?
The canonical SMILES for 9-(cyclohexen-1-yl)-8a,9-dihydrobenzo[f][2]benzothiole 2-oxide is O=S1C=C2C=C3C=CC=CC3C(C3=CCCCC3)C2=C1.
What is the InChIKey of 9-(cyclohexen-1-yl)-8a,9-dihydrobenzo[f][2]benzothiole 2-oxide?
The InChIKey is OQNUWDNPTWGURQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18OS/c19-20-11-15-10-14-8-4-5-9-16(14)18(17(15)12-20)13-6-2-1-3-7-13/h4-6,8-12,16,18H,1-3,7H2.
What are the key properties of 9-(cyclohexen-1-yl)-8a,9-dihydrobenzo[f][2]benzothiole 2-oxide?
9-(cyclohexen-1-yl)-8a,9-dihydrobenzo[f][2]benzothiole 2-oxide has a molecular weight of 282.41 g/mol, XLogP of 4.32, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(cyclohexen-1-yl)-8a,9-dihydrobenzo[f][2]benzothiole 2-oxide is sourced from PubChem (CID 15959545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).