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

C72H138S3 — CID 126492158

IUPAC1-[2-[2-[4-[2-[2-[3-[2-[2-[3,4-bis(3,3-dimethylbutyl)cyclohexyl]ethylsulfanyl]ethyl]-4-(3,3-dimethylbutyl)cyclohexyl]ethylsulfanyl]ethyl]-3-(3,3-dimethylbutyl)cyclohexyl]ethylsulfanyl]ethyl]-2,4-bis(3,3-dimethylbutyl)cyclohexane
SMILESCC(C)(C)CCC1CCC(CCSCCC2CCC(CCSCCC3CCC(CCC(C)(C)C)C(CCSCCC4CCC(CCC(C)(C)C)C(CCC(C)(C)C)C4)C3)C(CCC(C)(C)C)C2)C(CCC(C)(C)C)C1
InChIInChI=1S/C72H138S3/c1-67(2,3)39-27-55-19-25-61(64(51-55)31-43-71(13,14)15)36-48-73-45-33-57-22-26-62(65(53-57)32-44-72(16,17)18)37-49-74-46-35-58-21-24-60(29-41-69(7,8)9)66(54-58)38-50-75-47-34-56-20-23-59(28-40-68(4,5)6)63(52-56)30-42-70(10,11)12/h55-66H,19-54H2,1-18H3
InChIKeyKOIUGYSSNNIADF-UHFFFAOYSA-N
MW1100.10 g/mol
LogP24.61
Rot. Bonds30

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

1-[2-[2-[4-[2-[2-[3-[2-[2-[3,4-bis(3,3-dimethylbutyl)cyclohexyl]ethylsulfanyl]ethyl]-4-(3,3-dimethylbutyl)cyclohexyl]ethylsulfanyl]ethyl]-3-(3,3-dimethylbutyl)cyclohexyl]ethylsulfanyl]ethyl]-2,4-bis(3,3-dimethylbutyl)cyclohexane (PubChem CID 126492158) has the molecular formula C72H138S3 and a molecular weight of 1100.10 g/mol. Its IUPAC name is 1-[2-[2-[4-[2-[2-[3-[2-[2-[3,4-bis(3,3-dimethylbutyl)cyclohexyl]ethylsulfanyl]ethyl]-4-(3,3-dimethylbutyl)cyclohexyl]ethylsulfanyl]ethyl]-3-(3,3-dimethylbutyl)cyclohexyl]ethylsulfanyl]ethyl]-2,4-bis(3,3-dimethylbutyl)cyclohexane.

Molecular Properties

Compound Name1-[2-[2-[4-[2-[2-[3-[2-[2-[3,4-bis(3,3-dimethylbutyl)cyclohexyl]ethylsulfanyl]ethyl]-4-(3,3-dimethylbutyl)cyclohexyl]ethylsulfanyl]ethyl]-3-(3,3-dimethylbutyl)cyclohexyl]ethylsulfanyl]ethyl]-2,4-bis(3,3-dimethylbutyl)cyclohexane
PubChem CID126492158
Molecular FormulaC72H138S3
Molecular Weight1100.10 g/mol
Exact Mass1099.00
IUPAC Name1-[2-[2-[4-[2-[2-[3-[2-[2-[3,4-bis(3,3-dimethylbutyl)cyclohexyl]ethylsulfanyl]ethyl]-4-(3,3-dimethylbutyl)cyclohexyl]ethylsulfanyl]ethyl]-3-(3,3-dimethylbutyl)cyclohexyl]ethylsulfanyl]ethyl]-2,4-bis(3,3-dimethylbutyl)cyclohexane
SMILESCC(C)(C)CCC1CCC(CCSCCC2CCC(CCSCCC3CCC(CCC(C)(C)C)C(CCSCCC4CCC(CCC(C)(C)C)C(CCC(C)(C)C)C4)C3)C(CCC(C)(C)C)C2)C(CCC(C)(C)C)C1
InChIInChI=1S/C72H138S3/c1-67(2,3)39-27-55-19-25-61(64(51-55)31-43-71(13,14)15)36-48-73-45-33-57-22-26-62(65(53-57)32-44-72(16,17)18)37-49-74-46-35-58-21-24-60(29-41-69(7,8)9)66(54-58)38-50-75-47-34-56-20-23-59(28-40-68(4,5)6)63(52-56)30-42-70(10,11)12/h55-66H,19-54H2,1-18H3
InChIKeyKOIUGYSSNNIADF-UHFFFAOYSA-N
XLogP24.61
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds30
Heavy Atoms75
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001100.10
LogP ≤ 524.61
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-[4-[2-[2-[3-[2-[2-[3,4-bis(3,3-dimethylbutyl)cyclohexyl]ethylsulfanyl]ethyl]-4-(3,3-dimethylbutyl)cyclohexyl]ethylsulfanyl]ethyl]-3-(3,3-dimethylbutyl)cyclohexyl]ethylsulfanyl]ethyl]-2,4-bis(3,3-dimethylbutyl)cyclohexane with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[2-[4-[2-[2-[3-[2-[2-[3,4-bis(3,3-dimethylbutyl)cyclohexyl]ethylsulfanyl]ethyl]-4-(3,3-dimethylbutyl)cyclohexyl]ethylsulfanyl]ethyl]-3-(3,3-dimethylbutyl)cyclohexyl]ethylsulfanyl]ethyl]-2,4-bis(3,3-dimethylbutyl)cyclohexane?
The IUPAC name of 1-[2-[2-[4-[2-[2-[3-[2-[2-[3,4-bis(3,3-dimethylbutyl)cyclohexyl]ethylsulfanyl]ethyl]-4-(3,3-dimethylbutyl)cyclohexyl]ethylsulfanyl]ethyl]-3-(3,3-dimethylbutyl)cyclohexyl]ethylsulfanyl]ethyl]-2,4-bis(3,3-dimethylbutyl)cyclohexane (CID 126492158) is 1-[2-[2-[4-[2-[2-[3-[2-[2-[3,4-bis(3,3-dimethylbutyl)cyclohexyl]ethylsulfanyl]ethyl]-4-(3,3-dimethylbutyl)cyclohexyl]ethylsulfanyl]ethyl]-3-(3,3-dimethylbutyl)cyclohexyl]ethylsulfanyl]ethyl]-2,4-bis(3,3-dimethylbutyl)cyclohexane.
What is the SMILES notation for 1-[2-[2-[4-[2-[2-[3-[2-[2-[3,4-bis(3,3-dimethylbutyl)cyclohexyl]ethylsulfanyl]ethyl]-4-(3,3-dimethylbutyl)cyclohexyl]ethylsulfanyl]ethyl]-3-(3,3-dimethylbutyl)cyclohexyl]ethylsulfanyl]ethyl]-2,4-bis(3,3-dimethylbutyl)cyclohexane?
The canonical SMILES for 1-[2-[2-[4-[2-[2-[3-[2-[2-[3,4-bis(3,3-dimethylbutyl)cyclohexyl]ethylsulfanyl]ethyl]-4-(3,3-dimethylbutyl)cyclohexyl]ethylsulfanyl]ethyl]-3-(3,3-dimethylbutyl)cyclohexyl]ethylsulfanyl]ethyl]-2,4-bis(3,3-dimethylbutyl)cyclohexane is CC(C)(C)CCC1CCC(CCSCCC2CCC(CCSCCC3CCC(CCC(C)(C)C)C(CCSCCC4CCC(CCC(C)(C)C)C(CCC(C)(C)C)C4)C3)C(CCC(C)(C)C)C2)C(CCC(C)(C)C)C1.
What is the InChIKey of 1-[2-[2-[4-[2-[2-[3-[2-[2-[3,4-bis(3,3-dimethylbutyl)cyclohexyl]ethylsulfanyl]ethyl]-4-(3,3-dimethylbutyl)cyclohexyl]ethylsulfanyl]ethyl]-3-(3,3-dimethylbutyl)cyclohexyl]ethylsulfanyl]ethyl]-2,4-bis(3,3-dimethylbutyl)cyclohexane?
The InChIKey is KOIUGYSSNNIADF-UHFFFAOYSA-N. The full InChI is InChI=1S/C72H138S3/c1-67(2,3)39-27-55-19-25-61(64(51-55)31-43-71(13,14)15)36-48-73-45-33-57-22-26-62(65(53-57)32-44-72(16,17)18)37-49-74-46-35-58-21-24-60(29-41-69(7,8)9)66(54-58)38-50-75-47-34-56-20-23-59(28-40-68(4,5)6)63(52-56)30-42-70(10,11)12/h55-66H,19-54H2,1-18H3.
What are the key properties of 1-[2-[2-[4-[2-[2-[3-[2-[2-[3,4-bis(3,3-dimethylbutyl)cyclohexyl]ethylsulfanyl]ethyl]-4-(3,3-dimethylbutyl)cyclohexyl]ethylsulfanyl]ethyl]-3-(3,3-dimethylbutyl)cyclohexyl]ethylsulfanyl]ethyl]-2,4-bis(3,3-dimethylbutyl)cyclohexane?
1-[2-[2-[4-[2-[2-[3-[2-[2-[3,4-bis(3,3-dimethylbutyl)cyclohexyl]ethylsulfanyl]ethyl]-4-(3,3-dimethylbutyl)cyclohexyl]ethylsulfanyl]ethyl]-3-(3,3-dimethylbutyl)cyclohexyl]ethylsulfanyl]ethyl]-2,4-bis(3,3-dimethylbutyl)cyclohexane has a molecular weight of 1100.10 g/mol, XLogP of 24.61, 30 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[2-[4-[2-[2-[3-[2-[2-[3,4-bis(3,3-dimethylbutyl)cyclohexyl]ethylsulfanyl]ethyl]-4-(3,3-dimethylbutyl)cyclohexyl]ethylsulfanyl]ethyl]-3-(3,3-dimethylbutyl)cyclohexyl]ethylsulfanyl]ethyl]-2,4-bis(3,3-dimethylbutyl)cyclohexane is sourced from PubChem (CID 126492158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).