2-[3-(1,2,3,4,4a,5a,6,7,8,9,9a,9b-dodecahydrodibenzothiophen-2-yl)-5-(4-methylidenecyclohexyl)cyclohexyl]-1,2,3,4,4a,5a,8,9,9a,9b-decahydrodibenzothiophene

C37H56S2 — CID 167205235

About 2-[3-(1,2,3,4,4a,5a,6,7,8,9,9a,9b-dodecahydrodibenzothiophen-2-yl)-5-(4-methylidenecyclohexyl)cyclohexyl]-1,2,3,4,4a,5a,8,9,9a,9b-decahydrodibenzothiophene

2-[3-(1,2,3,4,4a,5a,6,7,8,9,9a,9b-dodecahydrodibenzothiophen-2-yl)-5-(4-methylidenecyclohexyl)cyclohexyl]-1,2,3,4,4a,5a,8,9,9a,9b-decahydrodibenzothiophene (PubChem CID 167205235) has the molecular formula C37H56S2 and a molecular weight of 564.99 g/mol. Its IUPAC name is 2-[3-(1,2,3,4,4a,5a,6,7,8,9,9a,9b-dodecahydrodibenzothiophen-2-yl)-5-(4-methylidenecyclohexyl)cyclohexyl]-1,2,3,4,4a,5a,8,9,9a,9b-decahydrodibenzothiophene.

Molecular Properties

• Compound Name: 2-[3-(1,2,3,4,4a,5a,6,7,8,9,9a,9b-dodecahydrodibenzothiophen-2-yl)-5-(4-methylidenecyclohexyl)cyclohexyl]-1,2,3,4,4a,5a,8,9,9a,9b-decahydrodibenzothiophene
• PubChem CID: 167205235
• Molecular Formula: C37H56S2
• Molecular Weight: 564.99 g/mol
• Exact Mass: 564.38
• IUPAC Name: 2-[3-(1,2,3,4,4a,5a,6,7,8,9,9a,9b-dodecahydrodibenzothiophen-2-yl)-5-(4-methylidenecyclohexyl)cyclohexyl]-1,2,3,4,4a,5a,8,9,9a,9b-decahydrodibenzothiophene
• SMILES: C=C1CCC(C2CC(C3CCC4SC5C=CCCC5C4C3)CC(C3CCC4SC5CCCCC5C4C3)C2)CC1
• InChI: InChI=1S/C37H56S2/c1-23-10-12-24(13-11-23)27-18-28(25-14-16-36-32(21-25)30-6-2-4-8-34(30)38-36)20-29(19-27)26-15-17-37-33(22-26)31-7-3-5-9-35(31)39-37/h4,8,24-37H,1-3,5-7,9-22H2
• InChIKey: VQWKKOGJBVNSII-UHFFFAOYSA-N
• XLogP: 10.72
• TPSA: 0.00 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 3
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	564.99
LogP ≤ 5	10.72
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[3-(1,2,3,4,4a,5a,6,7,8,9,9a,9b-dodecahydrodibenzothiophen-2-yl)-5-(4-methylidenecyclohexyl)cyclohexyl]-1,2,3,4,4a,5a,8,9,9a,9b-decahydrodibenzothiophene?

The IUPAC name of 2-[3-(1,2,3,4,4a,5a,6,7,8,9,9a,9b-dodecahydrodibenzothiophen-2-yl)-5-(4-methylidenecyclohexyl)cyclohexyl]-1,2,3,4,4a,5a,8,9,9a,9b-decahydrodibenzothiophene (CID 167205235) is 2-[3-(1,2,3,4,4a,5a,6,7,8,9,9a,9b-dodecahydrodibenzothiophen-2-yl)-5-(4-methylidenecyclohexyl)cyclohexyl]-1,2,3,4,4a,5a,8,9,9a,9b-decahydrodibenzothiophene.

What is the SMILES notation for 2-[3-(1,2,3,4,4a,5a,6,7,8,9,9a,9b-dodecahydrodibenzothiophen-2-yl)-5-(4-methylidenecyclohexyl)cyclohexyl]-1,2,3,4,4a,5a,8,9,9a,9b-decahydrodibenzothiophene?

The canonical SMILES for 2-[3-(1,2,3,4,4a,5a,6,7,8,9,9a,9b-dodecahydrodibenzothiophen-2-yl)-5-(4-methylidenecyclohexyl)cyclohexyl]-1,2,3,4,4a,5a,8,9,9a,9b-decahydrodibenzothiophene is C=C1CCC(C2CC(C3CCC4SC5C=CCCC5C4C3)CC(C3CCC4SC5CCCCC5C4C3)C2)CC1.

What is the InChIKey of 2-[3-(1,2,3,4,4a,5a,6,7,8,9,9a,9b-dodecahydrodibenzothiophen-2-yl)-5-(4-methylidenecyclohexyl)cyclohexyl]-1,2,3,4,4a,5a,8,9,9a,9b-decahydrodibenzothiophene?

The InChIKey is VQWKKOGJBVNSII-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H56S2/c1-23-10-12-24(13-11-23)27-18-28(25-14-16-36-32(21-25)30-6-2-4-8-34(30)38-36)20-29(19-27)26-15-17-37-33(22-26)31-7-3-5-9-35(31)39-37/h4,8,24-37H,1-3,5-7,9-22H2.

What are the key properties of 2-[3-(1,2,3,4,4a,5a,6,7,8,9,9a,9b-dodecahydrodibenzothiophen-2-yl)-5-(4-methylidenecyclohexyl)cyclohexyl]-1,2,3,4,4a,5a,8,9,9a,9b-decahydrodibenzothiophene?

2-[3-(1,2,3,4,4a,5a,6,7,8,9,9a,9b-dodecahydrodibenzothiophen-2-yl)-5-(4-methylidenecyclohexyl)cyclohexyl]-1,2,3,4,4a,5a,8,9,9a,9b-decahydrodibenzothiophene has a molecular weight of 564.99 g/mol, XLogP of 10.72, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-(1,2,3,4,4a,5a,6,7,8,9,9a,9b-dodecahydrodibenzothiophen-2-yl)-5-(4-methylidenecyclohexyl)cyclohexyl]-1,2,3,4,4a,5a,8,9,9a,9b-decahydrodibenzothiophene is sourced from PubChem (CID 167205235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).