1-[2-[1-[2-[2,4-bis(3,3-dimethylbutyl)cyclohexyl]ethylsulfanyl]-7-[2-[2,5-bis(3,3-dimethylbutyl)cyclohexyl]ethylsulfanyl]-7-[2-[3,4-bis(3,3-dimethylbutyl)cyclohexyl]ethylsulfanyl]heptyl]sulfanylethyl]-2,4-bis(3,3-dimethylbutyl)cyclohexane

C87H168S4 — CID 126493198

IUPAC1-[2-[1-[2-[2,4-bis(3,3-dimethylbutyl)cyclohexyl]ethylsulfanyl]-7-[2-[2,5-bis(3,3-dimethylbutyl)cyclohexyl]ethylsulfanyl]-7-[2-[3,4-bis(3,3-dimethylbutyl)cyclohexyl]ethylsulfanyl]heptyl]sulfanylethyl]-2,4-bis(3,3-dimethylbutyl)cyclohexane
SMILESCC(C)(C)CCC1CCC(CCC(C)(C)C)C(CCSC(CCCCCC(SCCC2CCC(CCC(C)(C)C)CC2CCC(C)(C)C)SCCC2CCC(CCC(C)(C)C)CC2CCC(C)(C)C)SCCC2CCC(CCC(C)(C)C)C(CCC(C)(C)C)C2)C1
InChIInChI=1S/C87H168S4/c1-80(2,3)50-38-66-31-36-72(75(62-66)44-56-86(19,20)21)47-59-89-79(90-60-48-73-37-32-67(39-51-81(4,5)6)63-76(73)45-57-87(22,23)24)29-27-25-26-28-78(88-58-46-69-33-35-70(41-53-83(10,11)12)74(65-69)43-55-85(16,17)18)91-61-49-77-64-68(40-52-82(7,8)9)30-34-71(77)42-54-84(13,14)15/h66-79H,25-65H2,1-24H3
InChIKeyJWOCZYCOGNXOHT-UHFFFAOYSA-N
MW1342.57 g/mol
LogP30.82
Rot. Bonds38

About 1-[2-[1-[2-[2,4-bis(3,3-dimethylbutyl)cyclohexyl]ethylsulfanyl]-7-[2-[2,5-bis(3,3-dimethylbutyl)cyclohexyl]ethylsulfanyl]-7-[2-[3,4-bis(3,3-dimethylbutyl)cyclohexyl]ethylsulfanyl]heptyl]sulfanylethyl]-2,4-bis(3,3-dimethylbutyl)cyclohexane

1-[2-[1-[2-[2,4-bis(3,3-dimethylbutyl)cyclohexyl]ethylsulfanyl]-7-[2-[2,5-bis(3,3-dimethylbutyl)cyclohexyl]ethylsulfanyl]-7-[2-[3,4-bis(3,3-dimethylbutyl)cyclohexyl]ethylsulfanyl]heptyl]sulfanylethyl]-2,4-bis(3,3-dimethylbutyl)cyclohexane (PubChem CID 126493198) has the molecular formula C87H168S4 and a molecular weight of 1342.57 g/mol. Its IUPAC name is 1-[2-[1-[2-[2,4-bis(3,3-dimethylbutyl)cyclohexyl]ethylsulfanyl]-7-[2-[2,5-bis(3,3-dimethylbutyl)cyclohexyl]ethylsulfanyl]-7-[2-[3,4-bis(3,3-dimethylbutyl)cyclohexyl]ethylsulfanyl]heptyl]sulfanylethyl]-2,4-bis(3,3-dimethylbutyl)cyclohexane.

Molecular Properties

Compound Name1-[2-[1-[2-[2,4-bis(3,3-dimethylbutyl)cyclohexyl]ethylsulfanyl]-7-[2-[2,5-bis(3,3-dimethylbutyl)cyclohexyl]ethylsulfanyl]-7-[2-[3,4-bis(3,3-dimethylbutyl)cyclohexyl]ethylsulfanyl]heptyl]sulfanylethyl]-2,4-bis(3,3-dimethylbutyl)cyclohexane
PubChem CID126493198
Molecular FormulaC87H168S4
Molecular Weight1342.57 g/mol
Exact Mass1341.20
IUPAC Name1-[2-[1-[2-[2,4-bis(3,3-dimethylbutyl)cyclohexyl]ethylsulfanyl]-7-[2-[2,5-bis(3,3-dimethylbutyl)cyclohexyl]ethylsulfanyl]-7-[2-[3,4-bis(3,3-dimethylbutyl)cyclohexyl]ethylsulfanyl]heptyl]sulfanylethyl]-2,4-bis(3,3-dimethylbutyl)cyclohexane
SMILESCC(C)(C)CCC1CCC(CCC(C)(C)C)C(CCSC(CCCCCC(SCCC2CCC(CCC(C)(C)C)CC2CCC(C)(C)C)SCCC2CCC(CCC(C)(C)C)CC2CCC(C)(C)C)SCCC2CCC(CCC(C)(C)C)C(CCC(C)(C)C)C2)C1
InChIInChI=1S/C87H168S4/c1-80(2,3)50-38-66-31-36-72(75(62-66)44-56-86(19,20)21)47-59-89-79(90-60-48-73-37-32-67(39-51-81(4,5)6)63-76(73)45-57-87(22,23)24)29-27-25-26-28-78(88-58-46-69-33-35-70(41-53-83(10,11)12)74(65-69)43-55-85(16,17)18)91-61-49-77-64-68(40-52-82(7,8)9)30-34-71(77)42-54-84(13,14)15/h66-79H,25-65H2,1-24H3
InChIKeyJWOCZYCOGNXOHT-UHFFFAOYSA-N
XLogP30.82
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds38
Heavy Atoms91
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001342.57
LogP ≤ 530.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze 1-[2-[1-[2-[2,4-bis(3,3-dimethylbutyl)cyclohexyl]ethylsulfanyl]-7-[2-[2,5-bis(3,3-dimethylbutyl)cyclohexyl]ethylsulfanyl]-7-[2-[3,4-bis(3,3-dimethylbutyl)cyclohexyl]ethylsulfanyl]heptyl]sulfanylethyl]-2,4-bis(3,3-dimethylbutyl)cyclohexane with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[1-[2-[2,4-bis(3,3-dimethylbutyl)cyclohexyl]ethylsulfanyl]-7-[2-[2,5-bis(3,3-dimethylbutyl)cyclohexyl]ethylsulfanyl]-7-[2-[3,4-bis(3,3-dimethylbutyl)cyclohexyl]ethylsulfanyl]heptyl]sulfanylethyl]-2,4-bis(3,3-dimethylbutyl)cyclohexane?
The IUPAC name of 1-[2-[1-[2-[2,4-bis(3,3-dimethylbutyl)cyclohexyl]ethylsulfanyl]-7-[2-[2,5-bis(3,3-dimethylbutyl)cyclohexyl]ethylsulfanyl]-7-[2-[3,4-bis(3,3-dimethylbutyl)cyclohexyl]ethylsulfanyl]heptyl]sulfanylethyl]-2,4-bis(3,3-dimethylbutyl)cyclohexane (CID 126493198) is 1-[2-[1-[2-[2,4-bis(3,3-dimethylbutyl)cyclohexyl]ethylsulfanyl]-7-[2-[2,5-bis(3,3-dimethylbutyl)cyclohexyl]ethylsulfanyl]-7-[2-[3,4-bis(3,3-dimethylbutyl)cyclohexyl]ethylsulfanyl]heptyl]sulfanylethyl]-2,4-bis(3,3-dimethylbutyl)cyclohexane.
What is the SMILES notation for 1-[2-[1-[2-[2,4-bis(3,3-dimethylbutyl)cyclohexyl]ethylsulfanyl]-7-[2-[2,5-bis(3,3-dimethylbutyl)cyclohexyl]ethylsulfanyl]-7-[2-[3,4-bis(3,3-dimethylbutyl)cyclohexyl]ethylsulfanyl]heptyl]sulfanylethyl]-2,4-bis(3,3-dimethylbutyl)cyclohexane?
The canonical SMILES for 1-[2-[1-[2-[2,4-bis(3,3-dimethylbutyl)cyclohexyl]ethylsulfanyl]-7-[2-[2,5-bis(3,3-dimethylbutyl)cyclohexyl]ethylsulfanyl]-7-[2-[3,4-bis(3,3-dimethylbutyl)cyclohexyl]ethylsulfanyl]heptyl]sulfanylethyl]-2,4-bis(3,3-dimethylbutyl)cyclohexane is CC(C)(C)CCC1CCC(CCC(C)(C)C)C(CCSC(CCCCCC(SCCC2CCC(CCC(C)(C)C)CC2CCC(C)(C)C)SCCC2CCC(CCC(C)(C)C)CC2CCC(C)(C)C)SCCC2CCC(CCC(C)(C)C)C(CCC(C)(C)C)C2)C1.
What is the InChIKey of 1-[2-[1-[2-[2,4-bis(3,3-dimethylbutyl)cyclohexyl]ethylsulfanyl]-7-[2-[2,5-bis(3,3-dimethylbutyl)cyclohexyl]ethylsulfanyl]-7-[2-[3,4-bis(3,3-dimethylbutyl)cyclohexyl]ethylsulfanyl]heptyl]sulfanylethyl]-2,4-bis(3,3-dimethylbutyl)cyclohexane?
The InChIKey is JWOCZYCOGNXOHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C87H168S4/c1-80(2,3)50-38-66-31-36-72(75(62-66)44-56-86(19,20)21)47-59-89-79(90-60-48-73-37-32-67(39-51-81(4,5)6)63-76(73)45-57-87(22,23)24)29-27-25-26-28-78(88-58-46-69-33-35-70(41-53-83(10,11)12)74(65-69)43-55-85(16,17)18)91-61-49-77-64-68(40-52-82(7,8)9)30-34-71(77)42-54-84(13,14)15/h66-79H,25-65H2,1-24H3.
What are the key properties of 1-[2-[1-[2-[2,4-bis(3,3-dimethylbutyl)cyclohexyl]ethylsulfanyl]-7-[2-[2,5-bis(3,3-dimethylbutyl)cyclohexyl]ethylsulfanyl]-7-[2-[3,4-bis(3,3-dimethylbutyl)cyclohexyl]ethylsulfanyl]heptyl]sulfanylethyl]-2,4-bis(3,3-dimethylbutyl)cyclohexane?
1-[2-[1-[2-[2,4-bis(3,3-dimethylbutyl)cyclohexyl]ethylsulfanyl]-7-[2-[2,5-bis(3,3-dimethylbutyl)cyclohexyl]ethylsulfanyl]-7-[2-[3,4-bis(3,3-dimethylbutyl)cyclohexyl]ethylsulfanyl]heptyl]sulfanylethyl]-2,4-bis(3,3-dimethylbutyl)cyclohexane has a molecular weight of 1342.57 g/mol, XLogP of 30.82, 38 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[1-[2-[2,4-bis(3,3-dimethylbutyl)cyclohexyl]ethylsulfanyl]-7-[2-[2,5-bis(3,3-dimethylbutyl)cyclohexyl]ethylsulfanyl]-7-[2-[3,4-bis(3,3-dimethylbutyl)cyclohexyl]ethylsulfanyl]heptyl]sulfanylethyl]-2,4-bis(3,3-dimethylbutyl)cyclohexane is sourced from PubChem (CID 126493198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).