4,6-bis(dodecylsulfanyl)-1,3,4,6-tetramethylcyclohexene

C34H66S2 — CID 154388015

IUPAC4,6-bis(dodecylsulfanyl)-1,3,4,6-tetramethylcyclohexene
SMILESCCCCCCCCCCCCSC1(C)CC(C)(SCCCCCCCCCCCC)C(C)C=C1C
InChIInChI=1S/C34H66S2/c1-7-9-11-13-15-17-19-21-23-25-27-35-33(5)30-34(6,32(4)29-31(33)3)36-28-26-24-22-20-18-16-14-12-10-8-2/h29,31H,7-28,30H2,1-6H3
InChIKeySAEBHJAMCVLRAK-UHFFFAOYSA-N
MW539.04 g/mol
LogP12.80
Rot. Bonds24

About 4,6-bis(dodecylsulfanyl)-1,3,4,6-tetramethylcyclohexene

4,6-bis(dodecylsulfanyl)-1,3,4,6-tetramethylcyclohexene (PubChem CID 154388015) has the molecular formula C34H66S2 and a molecular weight of 539.04 g/mol. Its IUPAC name is 4,6-bis(dodecylsulfanyl)-1,3,4,6-tetramethylcyclohexene.

Molecular Properties

Compound Name4,6-bis(dodecylsulfanyl)-1,3,4,6-tetramethylcyclohexene
PubChem CID154388015
Molecular FormulaC34H66S2
Molecular Weight539.04 g/mol
Exact Mass538.46
IUPAC Name4,6-bis(dodecylsulfanyl)-1,3,4,6-tetramethylcyclohexene
SMILESCCCCCCCCCCCCSC1(C)CC(C)(SCCCCCCCCCCCC)C(C)C=C1C
InChIInChI=1S/C34H66S2/c1-7-9-11-13-15-17-19-21-23-25-27-35-33(5)30-34(6,32(4)29-31(33)3)36-28-26-24-22-20-18-16-14-12-10-8-2/h29,31H,7-28,30H2,1-6H3
InChIKeySAEBHJAMCVLRAK-UHFFFAOYSA-N
XLogP12.80
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds24
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500539.04
LogP ≤ 512.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4,6-bis(dodecylsulfanyl)-1,3,4,6-tetramethylcyclohexene?
The IUPAC name of 4,6-bis(dodecylsulfanyl)-1,3,4,6-tetramethylcyclohexene (CID 154388015) is 4,6-bis(dodecylsulfanyl)-1,3,4,6-tetramethylcyclohexene.
What is the SMILES notation for 4,6-bis(dodecylsulfanyl)-1,3,4,6-tetramethylcyclohexene?
The canonical SMILES for 4,6-bis(dodecylsulfanyl)-1,3,4,6-tetramethylcyclohexene is CCCCCCCCCCCCSC1(C)CC(C)(SCCCCCCCCCCCC)C(C)C=C1C.
What is the InChIKey of 4,6-bis(dodecylsulfanyl)-1,3,4,6-tetramethylcyclohexene?
The InChIKey is SAEBHJAMCVLRAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H66S2/c1-7-9-11-13-15-17-19-21-23-25-27-35-33(5)30-34(6,32(4)29-31(33)3)36-28-26-24-22-20-18-16-14-12-10-8-2/h29,31H,7-28,30H2,1-6H3.
What are the key properties of 4,6-bis(dodecylsulfanyl)-1,3,4,6-tetramethylcyclohexene?
4,6-bis(dodecylsulfanyl)-1,3,4,6-tetramethylcyclohexene has a molecular weight of 539.04 g/mol, XLogP of 12.80, 24 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,6-bis(dodecylsulfanyl)-1,3,4,6-tetramethylcyclohexene is sourced from PubChem (CID 154388015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).