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

C18H22O2S — CID 11558526

IUPAC9-(cyclohexen-1-yl)-5,6,7,8,8a,9-hexahydrobenzo[f][2]benzothiole 2,2-dioxide
SMILESO=S1(=O)C=C2C=C3CCCCC3C(C3=CCCCC3)C2=C1
InChIInChI=1S/C18H22O2S/c19-21(20)11-15-10-14-8-4-5-9-16(14)18(17(15)12-21)13-6-2-1-3-7-13/h6,10-12,16,18H,1-5,7-9H2
InChIKeyWXSJAFIEEWLVLT-UHFFFAOYSA-N
MW302.44 g/mol
LogP4.43
Rot. Bonds1

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

9-(cyclohexen-1-yl)-5,6,7,8,8a,9-hexahydrobenzo[f][2]benzothiole 2,2-dioxide (PubChem CID 11558526) has the molecular formula C18H22O2S and a molecular weight of 302.44 g/mol. Its IUPAC name is 9-(cyclohexen-1-yl)-5,6,7,8,8a,9-hexahydrobenzo[f][2]benzothiole 2,2-dioxide.

Molecular Properties

Compound Name9-(cyclohexen-1-yl)-5,6,7,8,8a,9-hexahydrobenzo[f][2]benzothiole 2,2-dioxide
PubChem CID11558526
Molecular FormulaC18H22O2S
Molecular Weight302.44 g/mol
Exact Mass302.13
IUPAC Name9-(cyclohexen-1-yl)-5,6,7,8,8a,9-hexahydrobenzo[f][2]benzothiole 2,2-dioxide
SMILESO=S1(=O)C=C2C=C3CCCCC3C(C3=CCCCC3)C2=C1
InChIInChI=1S/C18H22O2S/c19-21(20)11-15-10-14-8-4-5-9-16(14)18(17(15)12-21)13-6-2-1-3-7-13/h6,10-12,16,18H,1-5,7-9H2
InChIKeyWXSJAFIEEWLVLT-UHFFFAOYSA-N
XLogP4.43
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.44
LogP ≤ 54.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 9-(cyclohexen-1-yl)-5,6,7,8,8a,9-hexahydrobenzo[f][2]benzothiole 2,2-dioxide with MolForge

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Related Compounds

Sodium 1,2,3,4,4a,5,6,7,10,10a-decahydroanthracene-1-sulfonate
CID 141261386
9-(Cyclopenten-1-yl)-5,6,7,8,8a,9-hexahydrobenzo[f][2]benzothiole 2-oxide
CID 15959535
9-(Cyclohexen-1-yl)-8a,9-dihydrobenzo[f][2]benzothiole 2-oxide
CID 15959545
4-(cyclohexen-1-yl)-4a,5,6,7-tetrahydro-4H-cyclopenta[f][2]benzothiole 2-oxide
CID 15959552
7a,8,11b,11c-Tetrahydronaphtho[2,1-b][1]benzothiole 7,7-dioxide
CID 22294614
1,3,3a,4,6,7,8,9,9a,9b-Decahydronaphtho[1,2-c]thiophene 2,2-dioxide
CID 24209428
(3aS,9aS,9bR)-1,3,3a,4,6,7,8,9,9a,9b-decahydrobenzo[g][2]benzothiole 2,2-dioxide
CID 94034905
(3aR,9aS,9bR)-1,3,3a,4,6,7,8,9,9a,9b-decahydrobenzo[g][2]benzothiole 2,2-dioxide
CID 94034906
(3aS,9aS,9bS)-1,3,3a,4,6,7,8,9,9a,9b-decahydrobenzo[g][2]benzothiole 2,2-dioxide
CID 94034907
(3aR,9aS,9bS)-1,3,3a,4,6,7,8,9,9a,9b-decahydrobenzo[g][2]benzothiole 2,2-dioxide
CID 94034908
(3aR,9aR,9bS)-1,3,3a,4,6,7,8,9,9a,9b-decahydrobenzo[g][2]benzothiole 2,2-dioxide
CID 99955082
9-(Cyclohexen-1-yl)-5,6,7,8,8a,9-hexahydrobenzo[f][2]benzothiole 2-oxide
CID 101029561

Frequently Asked Questions

What is the IUPAC name of 9-(cyclohexen-1-yl)-5,6,7,8,8a,9-hexahydrobenzo[f][2]benzothiole 2,2-dioxide?
The IUPAC name of 9-(cyclohexen-1-yl)-5,6,7,8,8a,9-hexahydrobenzo[f][2]benzothiole 2,2-dioxide (CID 11558526) is 9-(cyclohexen-1-yl)-5,6,7,8,8a,9-hexahydrobenzo[f][2]benzothiole 2,2-dioxide.
What is the SMILES notation for 9-(cyclohexen-1-yl)-5,6,7,8,8a,9-hexahydrobenzo[f][2]benzothiole 2,2-dioxide?
The canonical SMILES for 9-(cyclohexen-1-yl)-5,6,7,8,8a,9-hexahydrobenzo[f][2]benzothiole 2,2-dioxide is O=S1(=O)C=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 2,2-dioxide?
The InChIKey is WXSJAFIEEWLVLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22O2S/c19-21(20)11-15-10-14-8-4-5-9-16(14)18(17(15)12-21)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 2,2-dioxide?
9-(cyclohexen-1-yl)-5,6,7,8,8a,9-hexahydrobenzo[f][2]benzothiole 2,2-dioxide has a molecular weight of 302.44 g/mol, XLogP of 4.43, 1 rotatable bonds, 0 hydrogen bond donors, and 2 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 2,2-dioxide is sourced from PubChem (CID 11558526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).