1-methyl-2-[2-methyl-5-(4-methylcyclohexyl)oxycyclohexyl]-4-(4-methylphenyl)sulfanylbenzene

C28H38OS — CID 146342610

IUPAC1-methyl-2-[2-methyl-5-(4-methylcyclohexyl)oxycyclohexyl]-4-(4-methylphenyl)sulfanylbenzene
SMILESCc1ccc(Sc2ccc(C)c(C3CC(OC4CCC(C)CC4)CCC3C)c2)cc1
InChIInChI=1S/C28H38OS/c1-19-5-11-23(12-6-19)29-24-13-9-21(3)27(17-24)28-18-26(16-10-22(28)4)30-25-14-7-20(2)8-15-25/h7-8,10,14-16,18-19,21,23-24,27H,5-6,9,11-13,17H2,1-4H3
InChIKeyXPQBLLIADNSKQR-UHFFFAOYSA-N
MW422.68 g/mol
LogP8.32
Rot. Bonds5

About 1-methyl-2-[2-methyl-5-(4-methylcyclohexyl)oxycyclohexyl]-4-(4-methylphenyl)sulfanylbenzene

1-methyl-2-[2-methyl-5-(4-methylcyclohexyl)oxycyclohexyl]-4-(4-methylphenyl)sulfanylbenzene (PubChem CID 146342610) has the molecular formula C28H38OS and a molecular weight of 422.68 g/mol. Its IUPAC name is 1-methyl-2-[2-methyl-5-(4-methylcyclohexyl)oxycyclohexyl]-4-(4-methylphenyl)sulfanylbenzene.

Molecular Properties

Compound Name1-methyl-2-[2-methyl-5-(4-methylcyclohexyl)oxycyclohexyl]-4-(4-methylphenyl)sulfanylbenzene
PubChem CID146342610
Molecular FormulaC28H38OS
Molecular Weight422.68 g/mol
Exact Mass422.26
IUPAC Name1-methyl-2-[2-methyl-5-(4-methylcyclohexyl)oxycyclohexyl]-4-(4-methylphenyl)sulfanylbenzene
SMILESCc1ccc(Sc2ccc(C)c(C3CC(OC4CCC(C)CC4)CCC3C)c2)cc1
InChIInChI=1S/C28H38OS/c1-19-5-11-23(12-6-19)29-24-13-9-21(3)27(17-24)28-18-26(16-10-22(28)4)30-25-14-7-20(2)8-15-25/h7-8,10,14-16,18-19,21,23-24,27H,5-6,9,11-13,17H2,1-4H3
InChIKeyXPQBLLIADNSKQR-UHFFFAOYSA-N
XLogP8.32
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.68
LogP ≤ 58.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-2-[2-methyl-5-(4-methylcyclohexyl)oxycyclohexyl]-4-(4-methylphenyl)sulfanylbenzene?
The IUPAC name of 1-methyl-2-[2-methyl-5-(4-methylcyclohexyl)oxycyclohexyl]-4-(4-methylphenyl)sulfanylbenzene (CID 146342610) is 1-methyl-2-[2-methyl-5-(4-methylcyclohexyl)oxycyclohexyl]-4-(4-methylphenyl)sulfanylbenzene.
What is the SMILES notation for 1-methyl-2-[2-methyl-5-(4-methylcyclohexyl)oxycyclohexyl]-4-(4-methylphenyl)sulfanylbenzene?
The canonical SMILES for 1-methyl-2-[2-methyl-5-(4-methylcyclohexyl)oxycyclohexyl]-4-(4-methylphenyl)sulfanylbenzene is Cc1ccc(Sc2ccc(C)c(C3CC(OC4CCC(C)CC4)CCC3C)c2)cc1.
What is the InChIKey of 1-methyl-2-[2-methyl-5-(4-methylcyclohexyl)oxycyclohexyl]-4-(4-methylphenyl)sulfanylbenzene?
The InChIKey is XPQBLLIADNSKQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H38OS/c1-19-5-11-23(12-6-19)29-24-13-9-21(3)27(17-24)28-18-26(16-10-22(28)4)30-25-14-7-20(2)8-15-25/h7-8,10,14-16,18-19,21,23-24,27H,5-6,9,11-13,17H2,1-4H3.
What are the key properties of 1-methyl-2-[2-methyl-5-(4-methylcyclohexyl)oxycyclohexyl]-4-(4-methylphenyl)sulfanylbenzene?
1-methyl-2-[2-methyl-5-(4-methylcyclohexyl)oxycyclohexyl]-4-(4-methylphenyl)sulfanylbenzene has a molecular weight of 422.68 g/mol, XLogP of 8.32, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-2-[2-methyl-5-(4-methylcyclohexyl)oxycyclohexyl]-4-(4-methylphenyl)sulfanylbenzene is sourced from PubChem (CID 146342610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).