cyclooctyl-[(4-methylsulfanylphenyl)methyl]azanium

C16H26NS+ — CID 8621041

IUPACcyclooctyl-[(4-methylsulfanylphenyl)methyl]azanium
SMILESCSc1ccc(C[NH2+]C2CCCCCCC2)cc1
InChIInChI=1S/C16H25NS/c1-18-16-11-9-14(10-12-16)13-17-15-7-5-3-2-4-6-8-15/h9-12,15,17H,2-8,13H2,1H3/p+1
InChIKeyIYJKZVPTZCZPGL-UHFFFAOYSA-O
MW264.46 g/mol
LogP3.58
Rot. Bonds4

About cyclooctyl-[(4-methylsulfanylphenyl)methyl]azanium

cyclooctyl-[(4-methylsulfanylphenyl)methyl]azanium (PubChem CID 8621041) has the molecular formula C16H26NS+ and a molecular weight of 264.46 g/mol. Its IUPAC name is cyclooctyl-[(4-methylsulfanylphenyl)methyl]azanium.

Molecular Properties

Compound Namecyclooctyl-[(4-methylsulfanylphenyl)methyl]azanium
PubChem CID8621041
Molecular FormulaC16H26NS+
Molecular Weight264.46 g/mol
Exact Mass264.18
IUPAC Namecyclooctyl-[(4-methylsulfanylphenyl)methyl]azanium
SMILESCSc1ccc(C[NH2+]C2CCCCCCC2)cc1
InChIInChI=1S/C16H25NS/c1-18-16-11-9-14(10-12-16)13-17-15-7-5-3-2-4-6-8-15/h9-12,15,17H,2-8,13H2,1H3/p+1
InChIKeyIYJKZVPTZCZPGL-UHFFFAOYSA-O
XLogP3.58
TPSA16.61 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.46
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

cyclopentyl-[(4-methoxyphenyl)methyl]azanium
CID 4742547
[(3S)-1-azoniabicyclo[2.2.2]octan-3-yl]-[(4-methylsulfanylphenyl)methyl]azanium
CID 6948822
cycloheptyl-[(4-nitrophenyl)methyl]azanium
CID 4743395
N-[(4-methylsulfanylphenyl)methyl]cycloheptanamine
CID 4722425
N-[2-(4-methylsulfanylphenyl)ethyl]cyclopentanamine
CID 96661182
(3-bromo-4-methoxyphenyl)methyl-cyclopentylazanium
CID 4743348
[4-(2-amino-2-oxoethoxy)phenyl]methyl-cyclopentylazanium
CID 7462459
2-cyclopentyl-N-[(4-methylsulfanylphenyl)methyl]ethanamine
CID 60732889
bis(1-(cyclopropylsulfanylmethyl)-4-methylsulfanylbenzene);sulfane
CID 22350142
2-methylsulfanyl-N-[(4-methylsulfanylphenyl)methyl]cyclopentan-1-amine
CID 113243458
1-ethyl-4-methylsulfanylbenzene
CID 142218139
cyclopentyl-[(2-fluorophenyl)methyl]azanium
CID 6964173

Frequently Asked Questions

What is the IUPAC name of cyclooctyl-[(4-methylsulfanylphenyl)methyl]azanium?
The IUPAC name of cyclooctyl-[(4-methylsulfanylphenyl)methyl]azanium (CID 8621041) is cyclooctyl-[(4-methylsulfanylphenyl)methyl]azanium.
What is the SMILES notation for cyclooctyl-[(4-methylsulfanylphenyl)methyl]azanium?
The canonical SMILES for cyclooctyl-[(4-methylsulfanylphenyl)methyl]azanium is CSc1ccc(C[NH2+]C2CCCCCCC2)cc1.
What is the InChIKey of cyclooctyl-[(4-methylsulfanylphenyl)methyl]azanium?
The InChIKey is IYJKZVPTZCZPGL-UHFFFAOYSA-O. The full InChI is InChI=1S/C16H25NS/c1-18-16-11-9-14(10-12-16)13-17-15-7-5-3-2-4-6-8-15/h9-12,15,17H,2-8,13H2,1H3/p+1.
What are the key properties of cyclooctyl-[(4-methylsulfanylphenyl)methyl]azanium?
cyclooctyl-[(4-methylsulfanylphenyl)methyl]azanium has a molecular weight of 264.46 g/mol, XLogP of 3.58, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for cyclooctyl-[(4-methylsulfanylphenyl)methyl]azanium is sourced from PubChem (CID 8621041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).