1-[2-[2-[3-[2-[2-[3-(3,3-dimethylbutyl)-4-propylcyclohexyl]ethylsulfanyl]ethyl]-4-propylcyclohexyl]ethylsulfanyl]ethyl]-4-[2-[2-(2,4-dipropylcyclohexyl)ethylsulfanyl]ethyl]-2-propylcyclohexane

C57H108S3 — CID 126495380

IUPAC1-[2-[2-[3-[2-[2-[3-(3,3-dimethylbutyl)-4-propylcyclohexyl]ethylsulfanyl]ethyl]-4-propylcyclohexyl]ethylsulfanyl]ethyl]-4-[2-[2-(2,4-dipropylcyclohexyl)ethylsulfanyl]ethyl]-2-propylcyclohexane
SMILESCCCC1CCC(CCSCCC2CCC(CCSCCC3CCC(CCC)C(CCSCCC4CCC(CCC)C(CCC(C)(C)C)C4)C3)C(CCC)C2)C(CCC)C1
InChIInChI=1S/C57H108S3/c1-9-14-45-19-25-51(53(41-45)17-12-4)31-38-58-35-28-46-22-26-52(54(42-46)18-13-5)32-39-59-36-30-48-21-24-50(16-11-3)56(44-48)33-40-60-37-29-47-20-23-49(15-10-2)55(43-47)27-34-57(6,7)8/h45-56H,9-44H2,1-8H3
InChIKeyMNJNMQSPHFNAEF-UHFFFAOYSA-N
MW889.69 g/mol
LogP19.48
Rot. Bonds30

About 1-[2-[2-[3-[2-[2-[3-(3,3-dimethylbutyl)-4-propylcyclohexyl]ethylsulfanyl]ethyl]-4-propylcyclohexyl]ethylsulfanyl]ethyl]-4-[2-[2-(2,4-dipropylcyclohexyl)ethylsulfanyl]ethyl]-2-propylcyclohexane

1-[2-[2-[3-[2-[2-[3-(3,3-dimethylbutyl)-4-propylcyclohexyl]ethylsulfanyl]ethyl]-4-propylcyclohexyl]ethylsulfanyl]ethyl]-4-[2-[2-(2,4-dipropylcyclohexyl)ethylsulfanyl]ethyl]-2-propylcyclohexane (PubChem CID 126495380) has the molecular formula C57H108S3 and a molecular weight of 889.69 g/mol. Its IUPAC name is 1-[2-[2-[3-[2-[2-[3-(3,3-dimethylbutyl)-4-propylcyclohexyl]ethylsulfanyl]ethyl]-4-propylcyclohexyl]ethylsulfanyl]ethyl]-4-[2-[2-(2,4-dipropylcyclohexyl)ethylsulfanyl]ethyl]-2-propylcyclohexane.

Molecular Properties

Compound Name1-[2-[2-[3-[2-[2-[3-(3,3-dimethylbutyl)-4-propylcyclohexyl]ethylsulfanyl]ethyl]-4-propylcyclohexyl]ethylsulfanyl]ethyl]-4-[2-[2-(2,4-dipropylcyclohexyl)ethylsulfanyl]ethyl]-2-propylcyclohexane
PubChem CID126495380
Molecular FormulaC57H108S3
Molecular Weight889.69 g/mol
Exact Mass888.76
IUPAC Name1-[2-[2-[3-[2-[2-[3-(3,3-dimethylbutyl)-4-propylcyclohexyl]ethylsulfanyl]ethyl]-4-propylcyclohexyl]ethylsulfanyl]ethyl]-4-[2-[2-(2,4-dipropylcyclohexyl)ethylsulfanyl]ethyl]-2-propylcyclohexane
SMILESCCCC1CCC(CCSCCC2CCC(CCSCCC3CCC(CCC)C(CCSCCC4CCC(CCC)C(CCC(C)(C)C)C4)C3)C(CCC)C2)C(CCC)C1
InChIInChI=1S/C57H108S3/c1-9-14-45-19-25-51(53(41-45)17-12-4)31-38-58-35-28-46-22-26-52(54(42-46)18-13-5)32-39-59-36-30-48-21-24-50(16-11-3)56(44-48)33-40-60-37-29-47-20-23-49(15-10-2)55(43-47)27-34-57(6,7)8/h45-56H,9-44H2,1-8H3
InChIKeyMNJNMQSPHFNAEF-UHFFFAOYSA-N
XLogP19.48
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds30
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500889.69
LogP ≤ 519.48
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-(3,3-dimethylbutyl)-4-propylcyclohexyl]ethylsulfanyl]ethyl]-4-propylcyclohexyl]ethylsulfanyl]ethyl]-4-[2-[2-(2,4-dipropylcyclohexyl)ethylsulfanyl]ethyl]-2-propylcyclohexane with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[2-[3-[2-[2-[3-(3,3-dimethylbutyl)-4-propylcyclohexyl]ethylsulfanyl]ethyl]-4-propylcyclohexyl]ethylsulfanyl]ethyl]-4-[2-[2-(2,4-dipropylcyclohexyl)ethylsulfanyl]ethyl]-2-propylcyclohexane?
The IUPAC name of 1-[2-[2-[3-[2-[2-[3-(3,3-dimethylbutyl)-4-propylcyclohexyl]ethylsulfanyl]ethyl]-4-propylcyclohexyl]ethylsulfanyl]ethyl]-4-[2-[2-(2,4-dipropylcyclohexyl)ethylsulfanyl]ethyl]-2-propylcyclohexane (CID 126495380) is 1-[2-[2-[3-[2-[2-[3-(3,3-dimethylbutyl)-4-propylcyclohexyl]ethylsulfanyl]ethyl]-4-propylcyclohexyl]ethylsulfanyl]ethyl]-4-[2-[2-(2,4-dipropylcyclohexyl)ethylsulfanyl]ethyl]-2-propylcyclohexane.
What is the SMILES notation for 1-[2-[2-[3-[2-[2-[3-(3,3-dimethylbutyl)-4-propylcyclohexyl]ethylsulfanyl]ethyl]-4-propylcyclohexyl]ethylsulfanyl]ethyl]-4-[2-[2-(2,4-dipropylcyclohexyl)ethylsulfanyl]ethyl]-2-propylcyclohexane?
The canonical SMILES for 1-[2-[2-[3-[2-[2-[3-(3,3-dimethylbutyl)-4-propylcyclohexyl]ethylsulfanyl]ethyl]-4-propylcyclohexyl]ethylsulfanyl]ethyl]-4-[2-[2-(2,4-dipropylcyclohexyl)ethylsulfanyl]ethyl]-2-propylcyclohexane is CCCC1CCC(CCSCCC2CCC(CCSCCC3CCC(CCC)C(CCSCCC4CCC(CCC)C(CCC(C)(C)C)C4)C3)C(CCC)C2)C(CCC)C1.
What is the InChIKey of 1-[2-[2-[3-[2-[2-[3-(3,3-dimethylbutyl)-4-propylcyclohexyl]ethylsulfanyl]ethyl]-4-propylcyclohexyl]ethylsulfanyl]ethyl]-4-[2-[2-(2,4-dipropylcyclohexyl)ethylsulfanyl]ethyl]-2-propylcyclohexane?
The InChIKey is MNJNMQSPHFNAEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H108S3/c1-9-14-45-19-25-51(53(41-45)17-12-4)31-38-58-35-28-46-22-26-52(54(42-46)18-13-5)32-39-59-36-30-48-21-24-50(16-11-3)56(44-48)33-40-60-37-29-47-20-23-49(15-10-2)55(43-47)27-34-57(6,7)8/h45-56H,9-44H2,1-8H3.
What are the key properties of 1-[2-[2-[3-[2-[2-[3-(3,3-dimethylbutyl)-4-propylcyclohexyl]ethylsulfanyl]ethyl]-4-propylcyclohexyl]ethylsulfanyl]ethyl]-4-[2-[2-(2,4-dipropylcyclohexyl)ethylsulfanyl]ethyl]-2-propylcyclohexane?
1-[2-[2-[3-[2-[2-[3-(3,3-dimethylbutyl)-4-propylcyclohexyl]ethylsulfanyl]ethyl]-4-propylcyclohexyl]ethylsulfanyl]ethyl]-4-[2-[2-(2,4-dipropylcyclohexyl)ethylsulfanyl]ethyl]-2-propylcyclohexane has a molecular weight of 889.69 g/mol, XLogP of 19.48, 30 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-(3,3-dimethylbutyl)-4-propylcyclohexyl]ethylsulfanyl]ethyl]-4-propylcyclohexyl]ethylsulfanyl]ethyl]-4-[2-[2-(2,4-dipropylcyclohexyl)ethylsulfanyl]ethyl]-2-propylcyclohexane is sourced from PubChem (CID 126495380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).