dibutyl-(1,4-dimethylcyclohex-3-en-1-yl)sulfanium;ethane;2,4,4-trimethylpent-1-ene

C26H53S+ — CID 143869335

IUPACdibutyl-(1,4-dimethylcyclohex-3-en-1-yl)sulfanium;ethane;2,4,4-trimethylpent-1-ene
SMILESC=C(C)CC(C)(C)C.CC.CCCC[S+](CCCC)C1(C)CC=C(C)CC1
InChIInChI=1S/C16H31S.C8H16.C2H6/c1-5-7-13-17(14-8-6-2)16(4)11-9-15(3)10-12-16;1-7(2)6-8(3,4)5;1-2/h9H,5-8,10-14H2,1-4H3;1,6H2,2-5H3;1-2H3/q+1;;
InChIKeyOVQZZCLIXRSZIV-UHFFFAOYSA-N
MW397.78 g/mol
LogP9.12
Rot. Bonds8

About dibutyl-(1,4-dimethylcyclohex-3-en-1-yl)sulfanium;ethane;2,4,4-trimethylpent-1-ene

dibutyl-(1,4-dimethylcyclohex-3-en-1-yl)sulfanium;ethane;2,4,4-trimethylpent-1-ene (PubChem CID 143869335) has the molecular formula C26H53S+ and a molecular weight of 397.78 g/mol. Its IUPAC name is dibutyl-(1,4-dimethylcyclohex-3-en-1-yl)sulfanium;ethane;2,4,4-trimethylpent-1-ene.

Molecular Properties

Compound Namedibutyl-(1,4-dimethylcyclohex-3-en-1-yl)sulfanium;ethane;2,4,4-trimethylpent-1-ene
PubChem CID143869335
Molecular FormulaC26H53S+
Molecular Weight397.78 g/mol
Exact Mass397.39
IUPAC Namedibutyl-(1,4-dimethylcyclohex-3-en-1-yl)sulfanium;ethane;2,4,4-trimethylpent-1-ene
SMILESC=C(C)CC(C)(C)C.CC.CCCC[S+](CCCC)C1(C)CC=C(C)CC1
InChIInChI=1S/C16H31S.C8H16.C2H6/c1-5-7-13-17(14-8-6-2)16(4)11-9-15(3)10-12-16;1-7(2)6-8(3,4)5;1-2/h9H,5-8,10-14H2,1-4H3;1,6H2,2-5H3;1-2H3/q+1;;
InChIKeyOVQZZCLIXRSZIV-UHFFFAOYSA-N
XLogP9.12
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500397.78
LogP ≤ 59.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of dibutyl-(1,4-dimethylcyclohex-3-en-1-yl)sulfanium;ethane;2,4,4-trimethylpent-1-ene?
The IUPAC name of dibutyl-(1,4-dimethylcyclohex-3-en-1-yl)sulfanium;ethane;2,4,4-trimethylpent-1-ene (CID 143869335) is dibutyl-(1,4-dimethylcyclohex-3-en-1-yl)sulfanium;ethane;2,4,4-trimethylpent-1-ene.
What is the SMILES notation for dibutyl-(1,4-dimethylcyclohex-3-en-1-yl)sulfanium;ethane;2,4,4-trimethylpent-1-ene?
The canonical SMILES for dibutyl-(1,4-dimethylcyclohex-3-en-1-yl)sulfanium;ethane;2,4,4-trimethylpent-1-ene is C=C(C)CC(C)(C)C.CC.CCCC[S+](CCCC)C1(C)CC=C(C)CC1.
What is the InChIKey of dibutyl-(1,4-dimethylcyclohex-3-en-1-yl)sulfanium;ethane;2,4,4-trimethylpent-1-ene?
The InChIKey is OVQZZCLIXRSZIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H31S.C8H16.C2H6/c1-5-7-13-17(14-8-6-2)16(4)11-9-15(3)10-12-16;1-7(2)6-8(3,4)5;1-2/h9H,5-8,10-14H2,1-4H3;1,6H2,2-5H3;1-2H3/q+1;;.
What are the key properties of dibutyl-(1,4-dimethylcyclohex-3-en-1-yl)sulfanium;ethane;2,4,4-trimethylpent-1-ene?
dibutyl-(1,4-dimethylcyclohex-3-en-1-yl)sulfanium;ethane;2,4,4-trimethylpent-1-ene has a molecular weight of 397.78 g/mol, XLogP of 9.12, 8 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for dibutyl-(1,4-dimethylcyclohex-3-en-1-yl)sulfanium;ethane;2,4,4-trimethylpent-1-ene is sourced from PubChem (CID 143869335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).