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

C54H102S3 — CID 126500477

IUPAC1-[2-[2-[4-[2-[2-[3-[2-[2-(3,4-dipropylcyclohexyl)ethylsulfanyl]ethyl]-4-propylcyclohexyl]ethylsulfanyl]ethyl]-3-propylcyclohexyl]ethylsulfanyl]ethyl]-2,4-dipropylcyclohexane
SMILESCCCC1CCC(CCSCCC2CCC(CCSCCC3CCC(CCC)C(CCSCCC4CCC(CCC)C(CCC)C4)C3)C(CCC)C2)C(CCC)C1
InChIInChI=1S/C54H102S3/c1-7-13-43-19-25-49(52(39-43)17-11-5)30-36-55-33-27-45-22-26-50(53(41-45)18-12-6)31-37-56-34-29-46-21-24-48(15-9-3)54(42-46)32-38-57-35-28-44-20-23-47(14-8-2)51(40-44)16-10-4/h43-54H,7-42H2,1-6H3
InChIKeyAVEHCJPTATUVNN-UHFFFAOYSA-N
MW847.61 g/mol
LogP18.46
Rot. Bonds30

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

1-[2-[2-[4-[2-[2-[3-[2-[2-(3,4-dipropylcyclohexyl)ethylsulfanyl]ethyl]-4-propylcyclohexyl]ethylsulfanyl]ethyl]-3-propylcyclohexyl]ethylsulfanyl]ethyl]-2,4-dipropylcyclohexane (PubChem CID 126500477) has the molecular formula C54H102S3 and a molecular weight of 847.61 g/mol. Its IUPAC name is 1-[2-[2-[4-[2-[2-[3-[2-[2-(3,4-dipropylcyclohexyl)ethylsulfanyl]ethyl]-4-propylcyclohexyl]ethylsulfanyl]ethyl]-3-propylcyclohexyl]ethylsulfanyl]ethyl]-2,4-dipropylcyclohexane.

Molecular Properties

Compound Name1-[2-[2-[4-[2-[2-[3-[2-[2-(3,4-dipropylcyclohexyl)ethylsulfanyl]ethyl]-4-propylcyclohexyl]ethylsulfanyl]ethyl]-3-propylcyclohexyl]ethylsulfanyl]ethyl]-2,4-dipropylcyclohexane
PubChem CID126500477
Molecular FormulaC54H102S3
Molecular Weight847.61 g/mol
Exact Mass846.71
IUPAC Name1-[2-[2-[4-[2-[2-[3-[2-[2-(3,4-dipropylcyclohexyl)ethylsulfanyl]ethyl]-4-propylcyclohexyl]ethylsulfanyl]ethyl]-3-propylcyclohexyl]ethylsulfanyl]ethyl]-2,4-dipropylcyclohexane
SMILESCCCC1CCC(CCSCCC2CCC(CCSCCC3CCC(CCC)C(CCSCCC4CCC(CCC)C(CCC)C4)C3)C(CCC)C2)C(CCC)C1
InChIInChI=1S/C54H102S3/c1-7-13-43-19-25-49(52(39-43)17-11-5)30-36-55-33-27-45-22-26-50(53(41-45)18-12-6)31-37-56-34-29-46-21-24-48(15-9-3)54(42-46)32-38-57-35-28-44-20-23-47(14-8-2)51(40-44)16-10-4/h43-54H,7-42H2,1-6H3
InChIKeyAVEHCJPTATUVNN-UHFFFAOYSA-N
XLogP18.46
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds30
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500847.61
LogP ≤ 518.46
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-dipropylcyclohexyl)ethylsulfanyl]ethyl]-4-propylcyclohexyl]ethylsulfanyl]ethyl]-3-propylcyclohexyl]ethylsulfanyl]ethyl]-2,4-dipropylcyclohexane 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-dipropylcyclohexyl)ethylsulfanyl]ethyl]-4-propylcyclohexyl]ethylsulfanyl]ethyl]-3-propylcyclohexyl]ethylsulfanyl]ethyl]-2,4-dipropylcyclohexane?
The IUPAC name of 1-[2-[2-[4-[2-[2-[3-[2-[2-(3,4-dipropylcyclohexyl)ethylsulfanyl]ethyl]-4-propylcyclohexyl]ethylsulfanyl]ethyl]-3-propylcyclohexyl]ethylsulfanyl]ethyl]-2,4-dipropylcyclohexane (CID 126500477) is 1-[2-[2-[4-[2-[2-[3-[2-[2-(3,4-dipropylcyclohexyl)ethylsulfanyl]ethyl]-4-propylcyclohexyl]ethylsulfanyl]ethyl]-3-propylcyclohexyl]ethylsulfanyl]ethyl]-2,4-dipropylcyclohexane.
What is the SMILES notation for 1-[2-[2-[4-[2-[2-[3-[2-[2-(3,4-dipropylcyclohexyl)ethylsulfanyl]ethyl]-4-propylcyclohexyl]ethylsulfanyl]ethyl]-3-propylcyclohexyl]ethylsulfanyl]ethyl]-2,4-dipropylcyclohexane?
The canonical SMILES for 1-[2-[2-[4-[2-[2-[3-[2-[2-(3,4-dipropylcyclohexyl)ethylsulfanyl]ethyl]-4-propylcyclohexyl]ethylsulfanyl]ethyl]-3-propylcyclohexyl]ethylsulfanyl]ethyl]-2,4-dipropylcyclohexane is CCCC1CCC(CCSCCC2CCC(CCSCCC3CCC(CCC)C(CCSCCC4CCC(CCC)C(CCC)C4)C3)C(CCC)C2)C(CCC)C1.
What is the InChIKey of 1-[2-[2-[4-[2-[2-[3-[2-[2-(3,4-dipropylcyclohexyl)ethylsulfanyl]ethyl]-4-propylcyclohexyl]ethylsulfanyl]ethyl]-3-propylcyclohexyl]ethylsulfanyl]ethyl]-2,4-dipropylcyclohexane?
The InChIKey is AVEHCJPTATUVNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H102S3/c1-7-13-43-19-25-49(52(39-43)17-11-5)30-36-55-33-27-45-22-26-50(53(41-45)18-12-6)31-37-56-34-29-46-21-24-48(15-9-3)54(42-46)32-38-57-35-28-44-20-23-47(14-8-2)51(40-44)16-10-4/h43-54H,7-42H2,1-6H3.
What are the key properties of 1-[2-[2-[4-[2-[2-[3-[2-[2-(3,4-dipropylcyclohexyl)ethylsulfanyl]ethyl]-4-propylcyclohexyl]ethylsulfanyl]ethyl]-3-propylcyclohexyl]ethylsulfanyl]ethyl]-2,4-dipropylcyclohexane?
1-[2-[2-[4-[2-[2-[3-[2-[2-(3,4-dipropylcyclohexyl)ethylsulfanyl]ethyl]-4-propylcyclohexyl]ethylsulfanyl]ethyl]-3-propylcyclohexyl]ethylsulfanyl]ethyl]-2,4-dipropylcyclohexane has a molecular weight of 847.61 g/mol, XLogP of 18.46, 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-dipropylcyclohexyl)ethylsulfanyl]ethyl]-4-propylcyclohexyl]ethylsulfanyl]ethyl]-3-propylcyclohexyl]ethylsulfanyl]ethyl]-2,4-dipropylcyclohexane is sourced from PubChem (CID 126500477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).