cyclohexyl-dodecyl-methylsulfanium

C19H39S+ — CID 158523426

IUPACcyclohexyl-dodecyl-methylsulfanium
SMILESCCCCCCCCCCCC[S+](C)C1CCCCC1
InChIInChI=1S/C19H39S/c1-3-4-5-6-7-8-9-10-11-15-18-20(2)19-16-13-12-14-17-19/h19H,3-18H2,1-2H3/q+1
InChIKeyYNBXUYSAPBOPIG-UHFFFAOYSA-N
MW299.59 g/mol
LogP6.49
Rot. Bonds12

About cyclohexyl-dodecyl-methylsulfanium

cyclohexyl-dodecyl-methylsulfanium (PubChem CID 158523426) has the molecular formula C19H39S+ and a molecular weight of 299.59 g/mol. Its IUPAC name is cyclohexyl-dodecyl-methylsulfanium.

Molecular Properties

Compound Namecyclohexyl-dodecyl-methylsulfanium
PubChem CID158523426
Molecular FormulaC19H39S+
Molecular Weight299.59 g/mol
Exact Mass299.28
IUPAC Namecyclohexyl-dodecyl-methylsulfanium
SMILESCCCCCCCCCCCC[S+](C)C1CCCCC1
InChIInChI=1S/C19H39S/c1-3-4-5-6-7-8-9-10-11-15-18-20(2)19-16-13-12-14-17-19/h19H,3-18H2,1-2H3/q+1
InChIKeyYNBXUYSAPBOPIG-UHFFFAOYSA-N
XLogP6.49
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds12
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500299.59
LogP ≤ 56.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

cyclopropane;octadecane
CID 174865519
cyclopropane;icosane
CID 162221728
ethane;tris(methylcyclohexane);octane
CID 142912940
butane;cyclooctane;molecular iodine;nonane
CID 162136863
butane;bis(hexane);bis(methylcyclopentane)
CID 162195101
cis-(1R,2S)-1,2-dimethylcyclohexane;heptane
CID 142453951
1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene;cyclopentane;hexane;propane
CID 173273683
octylcyclotetradecane
CID 175261841
tetradecylcycloundecane
CID 169026040
docosylcyclohexane
CID 521991
tetradecylcyclododecane
CID 169026037
methyl-octadecyl-octylsulfanium
CID 88709948

Frequently Asked Questions

What is the IUPAC name of cyclohexyl-dodecyl-methylsulfanium?
The IUPAC name of cyclohexyl-dodecyl-methylsulfanium (CID 158523426) is cyclohexyl-dodecyl-methylsulfanium.
What is the SMILES notation for cyclohexyl-dodecyl-methylsulfanium?
The canonical SMILES for cyclohexyl-dodecyl-methylsulfanium is CCCCCCCCCCCC[S+](C)C1CCCCC1.
What is the InChIKey of cyclohexyl-dodecyl-methylsulfanium?
The InChIKey is YNBXUYSAPBOPIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H39S/c1-3-4-5-6-7-8-9-10-11-15-18-20(2)19-16-13-12-14-17-19/h19H,3-18H2,1-2H3/q+1.
What are the key properties of cyclohexyl-dodecyl-methylsulfanium?
cyclohexyl-dodecyl-methylsulfanium has a molecular weight of 299.59 g/mol, XLogP of 6.49, 12 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohexyl-dodecyl-methylsulfanium is sourced from PubChem (CID 158523426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).