2-[[4-(2-methylpropoxy)phenyl]methylsulfanyl]ethylazanium

C13H22NOS+ — CID 7021394

IUPAC2-[[4-(2-methylpropoxy)phenyl]methylsulfanyl]ethylazanium
SMILESCC(C)COc1ccc(CSCC[NH3+])cc1
InChIInChI=1S/C13H21NOS/c1-11(2)9-15-13-5-3-12(4-6-13)10-16-8-7-14/h3-6,11H,7-10,14H2,1-2H3/p+1
InChIKeyHOUADCOZGLQJCO-UHFFFAOYSA-O
MW240.39 g/mol
LogP2.20
Rot. Bonds7

About 2-[[4-(2-methylpropoxy)phenyl]methylsulfanyl]ethylazanium

2-[[4-(2-methylpropoxy)phenyl]methylsulfanyl]ethylazanium (PubChem CID 7021394) has the molecular formula C13H22NOS+ and a molecular weight of 240.39 g/mol. Its IUPAC name is 2-[[4-(2-methylpropoxy)phenyl]methylsulfanyl]ethylazanium.

Molecular Properties

Compound Name2-[[4-(2-methylpropoxy)phenyl]methylsulfanyl]ethylazanium
PubChem CID7021394
Molecular FormulaC13H22NOS+
Molecular Weight240.39 g/mol
Exact Mass240.14
IUPAC Name2-[[4-(2-methylpropoxy)phenyl]methylsulfanyl]ethylazanium
SMILESCC(C)COc1ccc(CSCC[NH3+])cc1
InChIInChI=1S/C13H21NOS/c1-11(2)9-15-13-5-3-12(4-6-13)10-16-8-7-14/h3-6,11H,7-10,14H2,1-2H3/p+1
InChIKeyHOUADCOZGLQJCO-UHFFFAOYSA-O
XLogP2.20
TPSA36.87 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.39
LogP ≤ 52.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-[(2R)-2-methylbutyl]-4-(2-methylpropoxy)benzene
CID 144625021
2-methyl-1-[4-(2-methylpropoxy)phenyl]propan-2-amine
CID 95444849
2-[4-(2-methylpropoxy)phenyl]ethanethiol
CID 95441132
1-(2-chloroethyl)-4-(2-methylpropoxy)benzene
CID 96658060
methyl-[4-(2-methylpropoxy)phenyl]azanide;yttrium
CID 153398512
N-[[4-(2-methylpropoxy)phenyl]methyl]ethanesulfonamide
CID 47372852
N-[[4-(2-methylpropoxy)phenyl]methyl]-1-phenylmethanamine
CID 39369134
1-(isocyanatomethyl)-4-(2-methylpropoxy)benzene
CID 57430093
N-[(4-fluorophenyl)methyl]-1-[4-(2-methylpropoxy)phenyl]methanamine
CID 39389632
1,3-bis[[4-(2-methylpropoxy)phenyl]methyl]urea;ethane
CID 143580549
ethane;1-[4-(2-methylpropoxy)phenyl]butan-2-one
CID 142534707
2-[[4-(2-methylpropoxy)phenyl]methyl]guanidine;hydroiodide
CID 110913273

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(2-methylpropoxy)phenyl]methylsulfanyl]ethylazanium?
The IUPAC name of 2-[[4-(2-methylpropoxy)phenyl]methylsulfanyl]ethylazanium (CID 7021394) is 2-[[4-(2-methylpropoxy)phenyl]methylsulfanyl]ethylazanium.
What is the SMILES notation for 2-[[4-(2-methylpropoxy)phenyl]methylsulfanyl]ethylazanium?
The canonical SMILES for 2-[[4-(2-methylpropoxy)phenyl]methylsulfanyl]ethylazanium is CC(C)COc1ccc(CSCC[NH3+])cc1.
What is the InChIKey of 2-[[4-(2-methylpropoxy)phenyl]methylsulfanyl]ethylazanium?
The InChIKey is HOUADCOZGLQJCO-UHFFFAOYSA-O. The full InChI is InChI=1S/C13H21NOS/c1-11(2)9-15-13-5-3-12(4-6-13)10-16-8-7-14/h3-6,11H,7-10,14H2,1-2H3/p+1.
What are the key properties of 2-[[4-(2-methylpropoxy)phenyl]methylsulfanyl]ethylazanium?
2-[[4-(2-methylpropoxy)phenyl]methylsulfanyl]ethylazanium has a molecular weight of 240.39 g/mol, XLogP of 2.20, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(2-methylpropoxy)phenyl]methylsulfanyl]ethylazanium is sourced from PubChem (CID 7021394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).