1,7,8,8a-tetrahydronaphthalen-2-yl-[4-(2-cyclohexylethoxy)-1,2,7,8-tetrahydronaphthalen-1-yl]-methyl-(1,2,7,8-tetrahydronaphthalen-2-yl)-λ4-sulfane

C39H50OS — CID 123885244

IUPAC1,7,8,8a-tetrahydronaphthalen-2-yl-[4-(2-cyclohexylethoxy)-1,2,7,8-tetrahydronaphthalen-1-yl]-methyl-(1,2,7,8-tetrahydronaphthalen-2-yl)-λ4-sulfane
SMILESCS(C1=CC=C2C=CCCC2C1)(C1C=CC2=C(CCC=C2)C1)C1CC=C(OCCC2CCCCC2)C2=C1CCC=C2
InChIInChI=1S/C39H50OS/c1-41(34-21-19-30-13-5-7-15-32(30)27-34,35-22-20-31-14-6-8-16-33(31)28-35)39-24-23-38(36-17-9-10-18-37(36)39)40-26-25-29-11-3-2-4-12-29/h5-6,9,13-14,17,19-23,29,32,35,39H,2-4,7-8,10-12,15-16,18,24-28H2,1H3
InChIKeyXLFAMULFEZYSIM-UHFFFAOYSA-N
MW566.90 g/mol
LogP10.87
Rot. Bonds7

About 1,7,8,8a-tetrahydronaphthalen-2-yl-[4-(2-cyclohexylethoxy)-1,2,7,8-tetrahydronaphthalen-1-yl]-methyl-(1,2,7,8-tetrahydronaphthalen-2-yl)-λ4-sulfane

1,7,8,8a-tetrahydronaphthalen-2-yl-[4-(2-cyclohexylethoxy)-1,2,7,8-tetrahydronaphthalen-1-yl]-methyl-(1,2,7,8-tetrahydronaphthalen-2-yl)-λ4-sulfane (PubChem CID 123885244) has the molecular formula C39H50OS and a molecular weight of 566.90 g/mol. Its IUPAC name is 1,7,8,8a-tetrahydronaphthalen-2-yl-[4-(2-cyclohexylethoxy)-1,2,7,8-tetrahydronaphthalen-1-yl]-methyl-(1,2,7,8-tetrahydronaphthalen-2-yl)-λ4-sulfane.

Molecular Properties

Compound Name1,7,8,8a-tetrahydronaphthalen-2-yl-[4-(2-cyclohexylethoxy)-1,2,7,8-tetrahydronaphthalen-1-yl]-methyl-(1,2,7,8-tetrahydronaphthalen-2-yl)-λ4-sulfane
PubChem CID123885244
Molecular FormulaC39H50OS
Molecular Weight566.90 g/mol
Exact Mass566.36
IUPAC Name1,7,8,8a-tetrahydronaphthalen-2-yl-[4-(2-cyclohexylethoxy)-1,2,7,8-tetrahydronaphthalen-1-yl]-methyl-(1,2,7,8-tetrahydronaphthalen-2-yl)-λ4-sulfane
SMILESCS(C1=CC=C2C=CCCC2C1)(C1C=CC2=C(CCC=C2)C1)C1CC=C(OCCC2CCCCC2)C2=C1CCC=C2
InChIInChI=1S/C39H50OS/c1-41(34-21-19-30-13-5-7-15-32(30)27-34,35-22-20-31-14-6-8-16-33(31)28-35)39-24-23-38(36-17-9-10-18-37(36)39)40-26-25-29-11-3-2-4-12-29/h5-6,9,13-14,17,19-23,29,32,35,39H,2-4,7-8,10-12,15-16,18,24-28H2,1H3
InChIKeyXLFAMULFEZYSIM-UHFFFAOYSA-N
XLogP10.87
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500566.90
LogP ≤ 510.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Analyze 1,7,8,8a-tetrahydronaphthalen-2-yl-[4-(2-cyclohexylethoxy)-1,2,7,8-tetrahydronaphthalen-1-yl]-methyl-(1,2,7,8-tetrahydronaphthalen-2-yl)-λ4-sulfane with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1,7,8,8a-tetrahydronaphthalen-2-yl-[4-(2-cyclohexylethoxy)-1,2,7,8-tetrahydronaphthalen-1-yl]-methyl-(1,2,7,8-tetrahydronaphthalen-2-yl)-λ4-sulfane?
The IUPAC name of 1,7,8,8a-tetrahydronaphthalen-2-yl-[4-(2-cyclohexylethoxy)-1,2,7,8-tetrahydronaphthalen-1-yl]-methyl-(1,2,7,8-tetrahydronaphthalen-2-yl)-λ4-sulfane (CID 123885244) is 1,7,8,8a-tetrahydronaphthalen-2-yl-[4-(2-cyclohexylethoxy)-1,2,7,8-tetrahydronaphthalen-1-yl]-methyl-(1,2,7,8-tetrahydronaphthalen-2-yl)-λ4-sulfane.
What is the SMILES notation for 1,7,8,8a-tetrahydronaphthalen-2-yl-[4-(2-cyclohexylethoxy)-1,2,7,8-tetrahydronaphthalen-1-yl]-methyl-(1,2,7,8-tetrahydronaphthalen-2-yl)-λ4-sulfane?
The canonical SMILES for 1,7,8,8a-tetrahydronaphthalen-2-yl-[4-(2-cyclohexylethoxy)-1,2,7,8-tetrahydronaphthalen-1-yl]-methyl-(1,2,7,8-tetrahydronaphthalen-2-yl)-λ4-sulfane is CS(C1=CC=C2C=CCCC2C1)(C1C=CC2=C(CCC=C2)C1)C1CC=C(OCCC2CCCCC2)C2=C1CCC=C2.
What is the InChIKey of 1,7,8,8a-tetrahydronaphthalen-2-yl-[4-(2-cyclohexylethoxy)-1,2,7,8-tetrahydronaphthalen-1-yl]-methyl-(1,2,7,8-tetrahydronaphthalen-2-yl)-λ4-sulfane?
The InChIKey is XLFAMULFEZYSIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H50OS/c1-41(34-21-19-30-13-5-7-15-32(30)27-34,35-22-20-31-14-6-8-16-33(31)28-35)39-24-23-38(36-17-9-10-18-37(36)39)40-26-25-29-11-3-2-4-12-29/h5-6,9,13-14,17,19-23,29,32,35,39H,2-4,7-8,10-12,15-16,18,24-28H2,1H3.
What are the key properties of 1,7,8,8a-tetrahydronaphthalen-2-yl-[4-(2-cyclohexylethoxy)-1,2,7,8-tetrahydronaphthalen-1-yl]-methyl-(1,2,7,8-tetrahydronaphthalen-2-yl)-λ4-sulfane?
1,7,8,8a-tetrahydronaphthalen-2-yl-[4-(2-cyclohexylethoxy)-1,2,7,8-tetrahydronaphthalen-1-yl]-methyl-(1,2,7,8-tetrahydronaphthalen-2-yl)-λ4-sulfane has a molecular weight of 566.90 g/mol, XLogP of 10.87, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,7,8,8a-tetrahydronaphthalen-2-yl-[4-(2-cyclohexylethoxy)-1,2,7,8-tetrahydronaphthalen-1-yl]-methyl-(1,2,7,8-tetrahydronaphthalen-2-yl)-λ4-sulfane is sourced from PubChem (CID 123885244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).