9-(cyclohexen-1-yl)-5,6,7,8,8a,9-hexahydrobenzo[f][2]benzothiole 2-oxide

C18H22OS — CID 101029561

IUPAC9-(cyclohexen-1-yl)-5,6,7,8,8a,9-hexahydrobenzo[f][2]benzothiole 2-oxide
SMILESO=S1C=C2C=C3CCCCC3C(C3=CCCCC3)C2=C1
InChIInChI=1S/C18H22OS/c19-20-11-15-10-14-8-4-5-9-16(14)18(17(15)12-20)13-6-2-1-3-7-13/h6,10-12,16,18H,1-5,7-9H2
InChIKeyPWIMNZOKMKLLBD-UHFFFAOYSA-N
MW286.44 g/mol
LogP4.76
Rot. Bonds1

About 9-(cyclohexen-1-yl)-5,6,7,8,8a,9-hexahydrobenzo[f][2]benzothiole 2-oxide

9-(cyclohexen-1-yl)-5,6,7,8,8a,9-hexahydrobenzo[f][2]benzothiole 2-oxide (PubChem CID 101029561) has the molecular formula C18H22OS and a molecular weight of 286.44 g/mol. Its IUPAC name is 9-(cyclohexen-1-yl)-5,6,7,8,8a,9-hexahydrobenzo[f][2]benzothiole 2-oxide.

Molecular Properties

Compound Name9-(cyclohexen-1-yl)-5,6,7,8,8a,9-hexahydrobenzo[f][2]benzothiole 2-oxide
PubChem CID101029561
Molecular FormulaC18H22OS
Molecular Weight286.44 g/mol
Exact Mass286.14
IUPAC Name9-(cyclohexen-1-yl)-5,6,7,8,8a,9-hexahydrobenzo[f][2]benzothiole 2-oxide
SMILESO=S1C=C2C=C3CCCCC3C(C3=CCCCC3)C2=C1
InChIInChI=1S/C18H22OS/c19-20-11-15-10-14-8-4-5-9-16(14)18(17(15)12-20)13-6-2-1-3-7-13/h6,10-12,16,18H,1-5,7-9H2
InChIKeyPWIMNZOKMKLLBD-UHFFFAOYSA-N
XLogP4.76
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.44
LogP ≤ 54.76
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)-5,6,7,8,8a,9-hexahydrobenzo[f][2]benzothiole 2-oxide?
The IUPAC name of 9-(cyclohexen-1-yl)-5,6,7,8,8a,9-hexahydrobenzo[f][2]benzothiole 2-oxide (CID 101029561) is 9-(cyclohexen-1-yl)-5,6,7,8,8a,9-hexahydrobenzo[f][2]benzothiole 2-oxide.
What is the SMILES notation for 9-(cyclohexen-1-yl)-5,6,7,8,8a,9-hexahydrobenzo[f][2]benzothiole 2-oxide?
The canonical SMILES for 9-(cyclohexen-1-yl)-5,6,7,8,8a,9-hexahydrobenzo[f][2]benzothiole 2-oxide is O=S1C=C2C=C3CCCCC3C(C3=CCCCC3)C2=C1.
What is the InChIKey of 9-(cyclohexen-1-yl)-5,6,7,8,8a,9-hexahydrobenzo[f][2]benzothiole 2-oxide?
The InChIKey is PWIMNZOKMKLLBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22OS/c19-20-11-15-10-14-8-4-5-9-16(14)18(17(15)12-20)13-6-2-1-3-7-13/h6,10-12,16,18H,1-5,7-9H2.
What are the key properties of 9-(cyclohexen-1-yl)-5,6,7,8,8a,9-hexahydrobenzo[f][2]benzothiole 2-oxide?
9-(cyclohexen-1-yl)-5,6,7,8,8a,9-hexahydrobenzo[f][2]benzothiole 2-oxide has a molecular weight of 286.44 g/mol, XLogP of 4.76, 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)-5,6,7,8,8a,9-hexahydrobenzo[f][2]benzothiole 2-oxide is sourced from PubChem (CID 101029561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).