1-[2-[10-(3,4-dipropylcyclohexyl)-1-[2-(2,4-dipropylcyclohexyl)ethylsulfanyl]-7-[2-(2,5-dipropylcyclohexyl)ethylsulfanyl]decyl]sulfanylethyl]-2,4-dipropylcyclohexane

C64H122S3 — CID 126495341

IUPAC1-[2-[10-(3,4-dipropylcyclohexyl)-1-[2-(2,4-dipropylcyclohexyl)ethylsulfanyl]-7-[2-(2,5-dipropylcyclohexyl)ethylsulfanyl]decyl]sulfanylethyl]-2,4-dipropylcyclohexane
SMILESCCCC1CCC(CCSC(CCCCCC(CCCC2CCC(CCC)C(CCC)C2)SCCC2CC(CCC)CCC2CCC)SCCC2CCC(CCC)CC2CCC)C(CCC)C1
InChIInChI=1S/C64H122S3/c1-9-21-51-34-39-57(60(47-51)27-15-7)41-45-66-64(67-46-42-58-40-35-52(22-10-2)48-61(58)28-16-8)32-19-17-18-30-63(31-20-29-54-36-38-55(24-12-4)59(50-54)26-14-6)65-44-43-62-49-53(23-11-3)33-37-56(62)25-13-5/h51-64H,9-50H2,1-8H3
InChIKeyLEXNEFYKQFTGEZ-UHFFFAOYSA-N
MW987.88 g/mol
LogP22.70
Rot. Bonds38

About 1-[2-[10-(3,4-dipropylcyclohexyl)-1-[2-(2,4-dipropylcyclohexyl)ethylsulfanyl]-7-[2-(2,5-dipropylcyclohexyl)ethylsulfanyl]decyl]sulfanylethyl]-2,4-dipropylcyclohexane

1-[2-[10-(3,4-dipropylcyclohexyl)-1-[2-(2,4-dipropylcyclohexyl)ethylsulfanyl]-7-[2-(2,5-dipropylcyclohexyl)ethylsulfanyl]decyl]sulfanylethyl]-2,4-dipropylcyclohexane (PubChem CID 126495341) has the molecular formula C64H122S3 and a molecular weight of 987.88 g/mol. Its IUPAC name is 1-[2-[10-(3,4-dipropylcyclohexyl)-1-[2-(2,4-dipropylcyclohexyl)ethylsulfanyl]-7-[2-(2,5-dipropylcyclohexyl)ethylsulfanyl]decyl]sulfanylethyl]-2,4-dipropylcyclohexane.

Molecular Properties

Compound Name1-[2-[10-(3,4-dipropylcyclohexyl)-1-[2-(2,4-dipropylcyclohexyl)ethylsulfanyl]-7-[2-(2,5-dipropylcyclohexyl)ethylsulfanyl]decyl]sulfanylethyl]-2,4-dipropylcyclohexane
PubChem CID126495341
Molecular FormulaC64H122S3
Molecular Weight987.88 g/mol
Exact Mass986.87
IUPAC Name1-[2-[10-(3,4-dipropylcyclohexyl)-1-[2-(2,4-dipropylcyclohexyl)ethylsulfanyl]-7-[2-(2,5-dipropylcyclohexyl)ethylsulfanyl]decyl]sulfanylethyl]-2,4-dipropylcyclohexane
SMILESCCCC1CCC(CCSC(CCCCCC(CCCC2CCC(CCC)C(CCC)C2)SCCC2CC(CCC)CCC2CCC)SCCC2CCC(CCC)CC2CCC)C(CCC)C1
InChIInChI=1S/C64H122S3/c1-9-21-51-34-39-57(60(47-51)27-15-7)41-45-66-64(67-46-42-58-40-35-52(22-10-2)48-61(58)28-16-8)32-19-17-18-30-63(31-20-29-54-36-38-55(24-12-4)59(50-54)26-14-6)65-44-43-62-49-53(23-11-3)33-37-56(62)25-13-5/h51-64H,9-50H2,1-8H3
InChIKeyLEXNEFYKQFTGEZ-UHFFFAOYSA-N
XLogP22.70
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds38
Heavy Atoms67
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500987.88
LogP ≤ 522.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[10-(3,4-dipropylcyclohexyl)-1-[2-(2,4-dipropylcyclohexyl)ethylsulfanyl]-7-[2-(2,5-dipropylcyclohexyl)ethylsulfanyl]decyl]sulfanylethyl]-2,4-dipropylcyclohexane?
The IUPAC name of 1-[2-[10-(3,4-dipropylcyclohexyl)-1-[2-(2,4-dipropylcyclohexyl)ethylsulfanyl]-7-[2-(2,5-dipropylcyclohexyl)ethylsulfanyl]decyl]sulfanylethyl]-2,4-dipropylcyclohexane (CID 126495341) is 1-[2-[10-(3,4-dipropylcyclohexyl)-1-[2-(2,4-dipropylcyclohexyl)ethylsulfanyl]-7-[2-(2,5-dipropylcyclohexyl)ethylsulfanyl]decyl]sulfanylethyl]-2,4-dipropylcyclohexane.
What is the SMILES notation for 1-[2-[10-(3,4-dipropylcyclohexyl)-1-[2-(2,4-dipropylcyclohexyl)ethylsulfanyl]-7-[2-(2,5-dipropylcyclohexyl)ethylsulfanyl]decyl]sulfanylethyl]-2,4-dipropylcyclohexane?
The canonical SMILES for 1-[2-[10-(3,4-dipropylcyclohexyl)-1-[2-(2,4-dipropylcyclohexyl)ethylsulfanyl]-7-[2-(2,5-dipropylcyclohexyl)ethylsulfanyl]decyl]sulfanylethyl]-2,4-dipropylcyclohexane is CCCC1CCC(CCSC(CCCCCC(CCCC2CCC(CCC)C(CCC)C2)SCCC2CC(CCC)CCC2CCC)SCCC2CCC(CCC)CC2CCC)C(CCC)C1.
What is the InChIKey of 1-[2-[10-(3,4-dipropylcyclohexyl)-1-[2-(2,4-dipropylcyclohexyl)ethylsulfanyl]-7-[2-(2,5-dipropylcyclohexyl)ethylsulfanyl]decyl]sulfanylethyl]-2,4-dipropylcyclohexane?
The InChIKey is LEXNEFYKQFTGEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C64H122S3/c1-9-21-51-34-39-57(60(47-51)27-15-7)41-45-66-64(67-46-42-58-40-35-52(22-10-2)48-61(58)28-16-8)32-19-17-18-30-63(31-20-29-54-36-38-55(24-12-4)59(50-54)26-14-6)65-44-43-62-49-53(23-11-3)33-37-56(62)25-13-5/h51-64H,9-50H2,1-8H3.
What are the key properties of 1-[2-[10-(3,4-dipropylcyclohexyl)-1-[2-(2,4-dipropylcyclohexyl)ethylsulfanyl]-7-[2-(2,5-dipropylcyclohexyl)ethylsulfanyl]decyl]sulfanylethyl]-2,4-dipropylcyclohexane?
1-[2-[10-(3,4-dipropylcyclohexyl)-1-[2-(2,4-dipropylcyclohexyl)ethylsulfanyl]-7-[2-(2,5-dipropylcyclohexyl)ethylsulfanyl]decyl]sulfanylethyl]-2,4-dipropylcyclohexane has a molecular weight of 987.88 g/mol, XLogP of 22.70, 38 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[10-(3,4-dipropylcyclohexyl)-1-[2-(2,4-dipropylcyclohexyl)ethylsulfanyl]-7-[2-(2,5-dipropylcyclohexyl)ethylsulfanyl]decyl]sulfanylethyl]-2,4-dipropylcyclohexane is sourced from PubChem (CID 126495341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).