1-[2-[2-[3-[2-[2-[3,4-bis(3,3-dimethylbutyl)cyclohexyl]ethylsulfanyl]ethyl]-4-(3,3-dimethylbutyl)cyclohexyl]ethylsulfanyl]ethyl]-2-(3-methylbutyl)-4-[2-[2-[4-(3-methylbutyl)-2-propylcyclohexyl]ethylsulfanyl]ethyl]cyclohexane

C67H128S3 — CID 139492592

IUPAC1-[2-[2-[3-[2-[2-[3,4-bis(3,3-dimethylbutyl)cyclohexyl]ethylsulfanyl]ethyl]-4-(3,3-dimethylbutyl)cyclohexyl]ethylsulfanyl]ethyl]-2-(3-methylbutyl)-4-[2-[2-[4-(3-methylbutyl)-2-propylcyclohexyl]ethylsulfanyl]ethyl]cyclohexane
SMILESCCCC1CC(CCC(C)C)CCC1CCSCCC1CCC(CCSCCC2CCC(CCC(C)(C)C)C(CCSCCC3CCC(CCC(C)(C)C)C(CCC(C)(C)C)C3)C2)C(CCC(C)C)C1
InChIInChI=1S/C67H128S3/c1-15-16-61-47-53(19-17-51(2)3)20-27-59(61)35-44-68-41-32-54-23-28-60(62(48-54)24-18-52(4)5)36-45-69-42-34-56-22-26-58(30-39-66(9,10)11)64(50-56)37-46-70-43-33-55-21-25-57(29-38-65(6,7)8)63(49-55)31-40-67(12,13)14/h51-64H,15-50H2,1-14H3
InChIKeyIJAKLRVHSDEPEG-UHFFFAOYSA-N
MW1029.96 g/mol
LogP22.81
Rot. Bonds32

About 1-[2-[2-[3-[2-[2-[3,4-bis(3,3-dimethylbutyl)cyclohexyl]ethylsulfanyl]ethyl]-4-(3,3-dimethylbutyl)cyclohexyl]ethylsulfanyl]ethyl]-2-(3-methylbutyl)-4-[2-[2-[4-(3-methylbutyl)-2-propylcyclohexyl]ethylsulfanyl]ethyl]cyclohexane

1-[2-[2-[3-[2-[2-[3,4-bis(3,3-dimethylbutyl)cyclohexyl]ethylsulfanyl]ethyl]-4-(3,3-dimethylbutyl)cyclohexyl]ethylsulfanyl]ethyl]-2-(3-methylbutyl)-4-[2-[2-[4-(3-methylbutyl)-2-propylcyclohexyl]ethylsulfanyl]ethyl]cyclohexane (PubChem CID 139492592) has the molecular formula C67H128S3 and a molecular weight of 1029.96 g/mol. Its IUPAC name is 1-[2-[2-[3-[2-[2-[3,4-bis(3,3-dimethylbutyl)cyclohexyl]ethylsulfanyl]ethyl]-4-(3,3-dimethylbutyl)cyclohexyl]ethylsulfanyl]ethyl]-2-(3-methylbutyl)-4-[2-[2-[4-(3-methylbutyl)-2-propylcyclohexyl]ethylsulfanyl]ethyl]cyclohexane.

Molecular Properties

Compound Name1-[2-[2-[3-[2-[2-[3,4-bis(3,3-dimethylbutyl)cyclohexyl]ethylsulfanyl]ethyl]-4-(3,3-dimethylbutyl)cyclohexyl]ethylsulfanyl]ethyl]-2-(3-methylbutyl)-4-[2-[2-[4-(3-methylbutyl)-2-propylcyclohexyl]ethylsulfanyl]ethyl]cyclohexane
PubChem CID139492592
Molecular FormulaC67H128S3
Molecular Weight1029.96 g/mol
Exact Mass1028.92
IUPAC Name1-[2-[2-[3-[2-[2-[3,4-bis(3,3-dimethylbutyl)cyclohexyl]ethylsulfanyl]ethyl]-4-(3,3-dimethylbutyl)cyclohexyl]ethylsulfanyl]ethyl]-2-(3-methylbutyl)-4-[2-[2-[4-(3-methylbutyl)-2-propylcyclohexyl]ethylsulfanyl]ethyl]cyclohexane
SMILESCCCC1CC(CCC(C)C)CCC1CCSCCC1CCC(CCSCCC2CCC(CCC(C)(C)C)C(CCSCCC3CCC(CCC(C)(C)C)C(CCC(C)(C)C)C3)C2)C(CCC(C)C)C1
InChIInChI=1S/C67H128S3/c1-15-16-61-47-53(19-17-51(2)3)20-27-59(61)35-44-68-41-32-54-23-28-60(62(48-54)24-18-52(4)5)36-45-69-42-34-56-22-26-58(30-39-66(9,10)11)64(50-56)37-46-70-43-33-55-21-25-57(29-38-65(6,7)8)63(49-55)31-40-67(12,13)14/h51-64H,15-50H2,1-14H3
InChIKeyIJAKLRVHSDEPEG-UHFFFAOYSA-N
XLogP22.81
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds32
Heavy Atoms70
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001029.96
LogP ≤ 522.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 1-[2-[2-[3-[2-[2-[3,4-bis(3,3-dimethylbutyl)cyclohexyl]ethylsulfanyl]ethyl]-4-(3,3-dimethylbutyl)cyclohexyl]ethylsulfanyl]ethyl]-2-(3-methylbutyl)-4-[2-[2-[4-(3-methylbutyl)-2-propylcyclohexyl]ethylsulfanyl]ethyl]cyclohexane with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[2-[3-[2-[2-[3,4-bis(3,3-dimethylbutyl)cyclohexyl]ethylsulfanyl]ethyl]-4-(3,3-dimethylbutyl)cyclohexyl]ethylsulfanyl]ethyl]-2-(3-methylbutyl)-4-[2-[2-[4-(3-methylbutyl)-2-propylcyclohexyl]ethylsulfanyl]ethyl]cyclohexane?
The IUPAC name of 1-[2-[2-[3-[2-[2-[3,4-bis(3,3-dimethylbutyl)cyclohexyl]ethylsulfanyl]ethyl]-4-(3,3-dimethylbutyl)cyclohexyl]ethylsulfanyl]ethyl]-2-(3-methylbutyl)-4-[2-[2-[4-(3-methylbutyl)-2-propylcyclohexyl]ethylsulfanyl]ethyl]cyclohexane (CID 139492592) is 1-[2-[2-[3-[2-[2-[3,4-bis(3,3-dimethylbutyl)cyclohexyl]ethylsulfanyl]ethyl]-4-(3,3-dimethylbutyl)cyclohexyl]ethylsulfanyl]ethyl]-2-(3-methylbutyl)-4-[2-[2-[4-(3-methylbutyl)-2-propylcyclohexyl]ethylsulfanyl]ethyl]cyclohexane.
What is the SMILES notation for 1-[2-[2-[3-[2-[2-[3,4-bis(3,3-dimethylbutyl)cyclohexyl]ethylsulfanyl]ethyl]-4-(3,3-dimethylbutyl)cyclohexyl]ethylsulfanyl]ethyl]-2-(3-methylbutyl)-4-[2-[2-[4-(3-methylbutyl)-2-propylcyclohexyl]ethylsulfanyl]ethyl]cyclohexane?
The canonical SMILES for 1-[2-[2-[3-[2-[2-[3,4-bis(3,3-dimethylbutyl)cyclohexyl]ethylsulfanyl]ethyl]-4-(3,3-dimethylbutyl)cyclohexyl]ethylsulfanyl]ethyl]-2-(3-methylbutyl)-4-[2-[2-[4-(3-methylbutyl)-2-propylcyclohexyl]ethylsulfanyl]ethyl]cyclohexane is CCCC1CC(CCC(C)C)CCC1CCSCCC1CCC(CCSCCC2CCC(CCC(C)(C)C)C(CCSCCC3CCC(CCC(C)(C)C)C(CCC(C)(C)C)C3)C2)C(CCC(C)C)C1.
What is the InChIKey of 1-[2-[2-[3-[2-[2-[3,4-bis(3,3-dimethylbutyl)cyclohexyl]ethylsulfanyl]ethyl]-4-(3,3-dimethylbutyl)cyclohexyl]ethylsulfanyl]ethyl]-2-(3-methylbutyl)-4-[2-[2-[4-(3-methylbutyl)-2-propylcyclohexyl]ethylsulfanyl]ethyl]cyclohexane?
The InChIKey is IJAKLRVHSDEPEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C67H128S3/c1-15-16-61-47-53(19-17-51(2)3)20-27-59(61)35-44-68-41-32-54-23-28-60(62(48-54)24-18-52(4)5)36-45-69-42-34-56-22-26-58(30-39-66(9,10)11)64(50-56)37-46-70-43-33-55-21-25-57(29-38-65(6,7)8)63(49-55)31-40-67(12,13)14/h51-64H,15-50H2,1-14H3.
What are the key properties of 1-[2-[2-[3-[2-[2-[3,4-bis(3,3-dimethylbutyl)cyclohexyl]ethylsulfanyl]ethyl]-4-(3,3-dimethylbutyl)cyclohexyl]ethylsulfanyl]ethyl]-2-(3-methylbutyl)-4-[2-[2-[4-(3-methylbutyl)-2-propylcyclohexyl]ethylsulfanyl]ethyl]cyclohexane?
1-[2-[2-[3-[2-[2-[3,4-bis(3,3-dimethylbutyl)cyclohexyl]ethylsulfanyl]ethyl]-4-(3,3-dimethylbutyl)cyclohexyl]ethylsulfanyl]ethyl]-2-(3-methylbutyl)-4-[2-[2-[4-(3-methylbutyl)-2-propylcyclohexyl]ethylsulfanyl]ethyl]cyclohexane has a molecular weight of 1029.96 g/mol, XLogP of 22.81, 32 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[2-[3-[2-[2-[3,4-bis(3,3-dimethylbutyl)cyclohexyl]ethylsulfanyl]ethyl]-4-(3,3-dimethylbutyl)cyclohexyl]ethylsulfanyl]ethyl]-2-(3-methylbutyl)-4-[2-[2-[4-(3-methylbutyl)-2-propylcyclohexyl]ethylsulfanyl]ethyl]cyclohexane is sourced from PubChem (CID 139492592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).