1-[2-[7-[2-(4-butyl-3-propylcyclohexyl)ethylsulfanyl]-1-[2-(2,4-dipropylcyclohexyl)ethylsulfanyl]-7-[2-(2,5-dipropylcyclohexyl)ethylsulfanyl]heptyl]sulfanylethyl]-2,4-dipropylcyclohexane

C64H122S4 — CID 126500468

IUPAC1-[2-[7-[2-(4-butyl-3-propylcyclohexyl)ethylsulfanyl]-1-[2-(2,4-dipropylcyclohexyl)ethylsulfanyl]-7-[2-(2,5-dipropylcyclohexyl)ethylsulfanyl]heptyl]sulfanylethyl]-2,4-dipropylcyclohexane
SMILESCCCCC1CCC(CCSC(CCCCCC(SCCC2CCC(CCC)CC2CCC)SCCC2CCC(CCC)CC2CCC)SCCC2CC(CCC)CCC2CCC)CC1CCC
InChIInChI=1S/C64H122S4/c1-9-17-28-56-36-34-54(50-59(56)25-14-6)39-43-65-63(68-46-42-62-49-53(23-12-4)31-35-55(62)24-13-5)29-19-18-20-30-64(66-44-40-57-37-32-51(21-10-2)47-60(57)26-15-7)67-45-41-58-38-33-52(22-11-3)48-61(58)27-16-8/h51-64H,9-50H2,1-8H3
InChIKeyPZKKIZYXJLUJSD-UHFFFAOYSA-N
MW1019.95 g/mol
LogP23.00
Rot. Bonds39

About 1-[2-[7-[2-(4-butyl-3-propylcyclohexyl)ethylsulfanyl]-1-[2-(2,4-dipropylcyclohexyl)ethylsulfanyl]-7-[2-(2,5-dipropylcyclohexyl)ethylsulfanyl]heptyl]sulfanylethyl]-2,4-dipropylcyclohexane

1-[2-[7-[2-(4-butyl-3-propylcyclohexyl)ethylsulfanyl]-1-[2-(2,4-dipropylcyclohexyl)ethylsulfanyl]-7-[2-(2,5-dipropylcyclohexyl)ethylsulfanyl]heptyl]sulfanylethyl]-2,4-dipropylcyclohexane (PubChem CID 126500468) has the molecular formula C64H122S4 and a molecular weight of 1019.95 g/mol. Its IUPAC name is 1-[2-[7-[2-(4-butyl-3-propylcyclohexyl)ethylsulfanyl]-1-[2-(2,4-dipropylcyclohexyl)ethylsulfanyl]-7-[2-(2,5-dipropylcyclohexyl)ethylsulfanyl]heptyl]sulfanylethyl]-2,4-dipropylcyclohexane.

Molecular Properties

Compound Name1-[2-[7-[2-(4-butyl-3-propylcyclohexyl)ethylsulfanyl]-1-[2-(2,4-dipropylcyclohexyl)ethylsulfanyl]-7-[2-(2,5-dipropylcyclohexyl)ethylsulfanyl]heptyl]sulfanylethyl]-2,4-dipropylcyclohexane
PubChem CID126500468
Molecular FormulaC64H122S4
Molecular Weight1019.95 g/mol
Exact Mass1018.84
IUPAC Name1-[2-[7-[2-(4-butyl-3-propylcyclohexyl)ethylsulfanyl]-1-[2-(2,4-dipropylcyclohexyl)ethylsulfanyl]-7-[2-(2,5-dipropylcyclohexyl)ethylsulfanyl]heptyl]sulfanylethyl]-2,4-dipropylcyclohexane
SMILESCCCCC1CCC(CCSC(CCCCCC(SCCC2CCC(CCC)CC2CCC)SCCC2CCC(CCC)CC2CCC)SCCC2CC(CCC)CCC2CCC)CC1CCC
InChIInChI=1S/C64H122S4/c1-9-17-28-56-36-34-54(50-59(56)25-14-6)39-43-65-63(68-46-42-62-49-53(23-12-4)31-35-55(62)24-13-5)29-19-18-20-30-64(66-44-40-57-37-32-51(21-10-2)47-60(57)26-15-7)67-45-41-58-38-33-52(22-11-3)48-61(58)27-16-8/h51-64H,9-50H2,1-8H3
InChIKeyPZKKIZYXJLUJSD-UHFFFAOYSA-N
XLogP23.00
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds39
Heavy Atoms68
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001019.95
LogP ≤ 523.00
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-[7-[2-(4-butyl-3-propylcyclohexyl)ethylsulfanyl]-1-[2-(2,4-dipropylcyclohexyl)ethylsulfanyl]-7-[2-(2,5-dipropylcyclohexyl)ethylsulfanyl]heptyl]sulfanylethyl]-2,4-dipropylcyclohexane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[2-[7-[2-(4-butyl-3-propylcyclohexyl)ethylsulfanyl]-1-[2-(2,4-dipropylcyclohexyl)ethylsulfanyl]-7-[2-(2,5-dipropylcyclohexyl)ethylsulfanyl]heptyl]sulfanylethyl]-2,4-dipropylcyclohexane?
The IUPAC name of 1-[2-[7-[2-(4-butyl-3-propylcyclohexyl)ethylsulfanyl]-1-[2-(2,4-dipropylcyclohexyl)ethylsulfanyl]-7-[2-(2,5-dipropylcyclohexyl)ethylsulfanyl]heptyl]sulfanylethyl]-2,4-dipropylcyclohexane (CID 126500468) is 1-[2-[7-[2-(4-butyl-3-propylcyclohexyl)ethylsulfanyl]-1-[2-(2,4-dipropylcyclohexyl)ethylsulfanyl]-7-[2-(2,5-dipropylcyclohexyl)ethylsulfanyl]heptyl]sulfanylethyl]-2,4-dipropylcyclohexane.
What is the SMILES notation for 1-[2-[7-[2-(4-butyl-3-propylcyclohexyl)ethylsulfanyl]-1-[2-(2,4-dipropylcyclohexyl)ethylsulfanyl]-7-[2-(2,5-dipropylcyclohexyl)ethylsulfanyl]heptyl]sulfanylethyl]-2,4-dipropylcyclohexane?
The canonical SMILES for 1-[2-[7-[2-(4-butyl-3-propylcyclohexyl)ethylsulfanyl]-1-[2-(2,4-dipropylcyclohexyl)ethylsulfanyl]-7-[2-(2,5-dipropylcyclohexyl)ethylsulfanyl]heptyl]sulfanylethyl]-2,4-dipropylcyclohexane is CCCCC1CCC(CCSC(CCCCCC(SCCC2CCC(CCC)CC2CCC)SCCC2CCC(CCC)CC2CCC)SCCC2CC(CCC)CCC2CCC)CC1CCC.
What is the InChIKey of 1-[2-[7-[2-(4-butyl-3-propylcyclohexyl)ethylsulfanyl]-1-[2-(2,4-dipropylcyclohexyl)ethylsulfanyl]-7-[2-(2,5-dipropylcyclohexyl)ethylsulfanyl]heptyl]sulfanylethyl]-2,4-dipropylcyclohexane?
The InChIKey is PZKKIZYXJLUJSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C64H122S4/c1-9-17-28-56-36-34-54(50-59(56)25-14-6)39-43-65-63(68-46-42-62-49-53(23-12-4)31-35-55(62)24-13-5)29-19-18-20-30-64(66-44-40-57-37-32-51(21-10-2)47-60(57)26-15-7)67-45-41-58-38-33-52(22-11-3)48-61(58)27-16-8/h51-64H,9-50H2,1-8H3.
What are the key properties of 1-[2-[7-[2-(4-butyl-3-propylcyclohexyl)ethylsulfanyl]-1-[2-(2,4-dipropylcyclohexyl)ethylsulfanyl]-7-[2-(2,5-dipropylcyclohexyl)ethylsulfanyl]heptyl]sulfanylethyl]-2,4-dipropylcyclohexane?
1-[2-[7-[2-(4-butyl-3-propylcyclohexyl)ethylsulfanyl]-1-[2-(2,4-dipropylcyclohexyl)ethylsulfanyl]-7-[2-(2,5-dipropylcyclohexyl)ethylsulfanyl]heptyl]sulfanylethyl]-2,4-dipropylcyclohexane has a molecular weight of 1019.95 g/mol, XLogP of 23.00, 39 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[7-[2-(4-butyl-3-propylcyclohexyl)ethylsulfanyl]-1-[2-(2,4-dipropylcyclohexyl)ethylsulfanyl]-7-[2-(2,5-dipropylcyclohexyl)ethylsulfanyl]heptyl]sulfanylethyl]-2,4-dipropylcyclohexane is sourced from PubChem (CID 126500468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).