(4-tert-butylcyclohexyl)-bis(4-ethylcyclohexyl)sulfanium

C26H49S+ — CID 140638054

IUPAC(4-tert-butylcyclohexyl)-bis(4-ethylcyclohexyl)sulfanium
SMILESCCC1CCC([S+](C2CCC(CC)CC2)C2CCC(C(C)(C)C)CC2)CC1
InChIInChI=1S/C26H49S/c1-6-20-8-14-23(15-9-20)27(24-16-10-21(7-2)11-17-24)25-18-12-22(13-19-25)26(3,4)5/h20-25H,6-19H2,1-5H3/q+1
InChIKeyGSENAHUNWMZNKN-UHFFFAOYSA-N
MW393.75 g/mol
LogP8.15
Rot. Bonds5

About (4-tert-butylcyclohexyl)-bis(4-ethylcyclohexyl)sulfanium

(4-tert-butylcyclohexyl)-bis(4-ethylcyclohexyl)sulfanium (PubChem CID 140638054) has the molecular formula C26H49S+ and a molecular weight of 393.75 g/mol. Its IUPAC name is (4-tert-butylcyclohexyl)-bis(4-ethylcyclohexyl)sulfanium.

Molecular Properties

Compound Name(4-tert-butylcyclohexyl)-bis(4-ethylcyclohexyl)sulfanium
PubChem CID140638054
Molecular FormulaC26H49S+
Molecular Weight393.75 g/mol
Exact Mass393.35
IUPAC Name(4-tert-butylcyclohexyl)-bis(4-ethylcyclohexyl)sulfanium
SMILESCCC1CCC([S+](C2CCC(CC)CC2)C2CCC(C(C)(C)C)CC2)CC1
InChIInChI=1S/C26H49S/c1-6-20-8-14-23(15-9-20)27(24-16-10-21(7-2)11-17-24)25-18-12-22(13-19-25)26(3,4)5/h20-25H,6-19H2,1-5H3/q+1
InChIKeyGSENAHUNWMZNKN-UHFFFAOYSA-N
XLogP8.15
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500393.75
LogP ≤ 58.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

1-[2-(2-Methyloctylsulfanyl)ethyl]adamantane
CID 168266634
1-Tert-butyl-4-butylsulfanylcyclohexane
CID 89814472
n-Amyl-cyclohexyl sulfide
CID 129819227
2,3-Difluoro-1-heptan-2-ylsulfanyl-4-[4-(4-methylcyclohexyl)cyclohexyl]cyclohexane
CID 153354237
1-Tert-butyl-4-ethylsulfanylcyclohexane
CID 14890761
1-Tert-butyl-4-propylsulfanylcyclohexane
CID 14890763
[2-Cyclohexyl-1,3-bis(methylsulfanyl)propan-2-yl]cyclohexane
CID 17978905
1-Ethylsulfanyl-1-hexyl-4-(4-pentylcyclohexyl)cyclohexane
CID 20075621
4-Pentyl-4'-heptyl-4'-ethylthiobicyclohexane
CID 20075700
1-Butylsulfanyl-1-methyl-4-(4-propylcyclohexyl)cyclohexane
CID 20075735
1-Ethylsulfanyl-1-methyl-4-(4-pentylcyclohexyl)cyclohexane
CID 20075805
1-Hexylsulfanyl-1-methyl-4-(4-propylcyclohexyl)cyclohexane
CID 20075899

Frequently Asked Questions

What is the IUPAC name of (4-tert-butylcyclohexyl)-bis(4-ethylcyclohexyl)sulfanium?
The IUPAC name of (4-tert-butylcyclohexyl)-bis(4-ethylcyclohexyl)sulfanium (CID 140638054) is (4-tert-butylcyclohexyl)-bis(4-ethylcyclohexyl)sulfanium.
What is the SMILES notation for (4-tert-butylcyclohexyl)-bis(4-ethylcyclohexyl)sulfanium?
The canonical SMILES for (4-tert-butylcyclohexyl)-bis(4-ethylcyclohexyl)sulfanium is CCC1CCC([S+](C2CCC(CC)CC2)C2CCC(C(C)(C)C)CC2)CC1.
What is the InChIKey of (4-tert-butylcyclohexyl)-bis(4-ethylcyclohexyl)sulfanium?
The InChIKey is GSENAHUNWMZNKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H49S/c1-6-20-8-14-23(15-9-20)27(24-16-10-21(7-2)11-17-24)25-18-12-22(13-19-25)26(3,4)5/h20-25H,6-19H2,1-5H3/q+1.
What are the key properties of (4-tert-butylcyclohexyl)-bis(4-ethylcyclohexyl)sulfanium?
(4-tert-butylcyclohexyl)-bis(4-ethylcyclohexyl)sulfanium has a molecular weight of 393.75 g/mol, XLogP of 8.15, 5 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (4-tert-butylcyclohexyl)-bis(4-ethylcyclohexyl)sulfanium is sourced from PubChem (CID 140638054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).