N-[(5-butylsulfanyl-2-methylphenyl)methyl]ethenamine

C14H21NS — CID 129257237

IUPACN-[(5-butylsulfanyl-2-methylphenyl)methyl]ethenamine
SMILESC=CNCc1cc(SCCCC)ccc1C
InChIInChI=1S/C14H21NS/c1-4-6-9-16-14-8-7-12(3)13(10-14)11-15-5-2/h5,7-8,10,15H,2,4,6,9,11H2,1,3H3
InChIKeyLKHVFKLKRNVUTE-UHFFFAOYSA-N
MW235.40 g/mol
LogP4.12
Rot. Bonds7

About N-[(5-butylsulfanyl-2-methylphenyl)methyl]ethenamine

N-[(5-butylsulfanyl-2-methylphenyl)methyl]ethenamine (PubChem CID 129257237) has the molecular formula C14H21NS and a molecular weight of 235.40 g/mol. Its IUPAC name is N-[(5-butylsulfanyl-2-methylphenyl)methyl]ethenamine.

Molecular Properties

Compound NameN-[(5-butylsulfanyl-2-methylphenyl)methyl]ethenamine
PubChem CID129257237
Molecular FormulaC14H21NS
Molecular Weight235.40 g/mol
Exact Mass235.14
IUPAC NameN-[(5-butylsulfanyl-2-methylphenyl)methyl]ethenamine
SMILESC=CNCc1cc(SCCCC)ccc1C
InChIInChI=1S/C14H21NS/c1-4-6-9-16-14-8-7-12(3)13(10-14)11-15-5-2/h5,7-8,10,15H,2,4,6,9,11H2,1,3H3
InChIKeyLKHVFKLKRNVUTE-UHFFFAOYSA-N
XLogP4.12
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.40
LogP ≤ 54.12
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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Frequently Asked Questions

What is the IUPAC name of N-[(5-butylsulfanyl-2-methylphenyl)methyl]ethenamine?
The IUPAC name of N-[(5-butylsulfanyl-2-methylphenyl)methyl]ethenamine (CID 129257237) is N-[(5-butylsulfanyl-2-methylphenyl)methyl]ethenamine.
What is the SMILES notation for N-[(5-butylsulfanyl-2-methylphenyl)methyl]ethenamine?
The canonical SMILES for N-[(5-butylsulfanyl-2-methylphenyl)methyl]ethenamine is C=CNCc1cc(SCCCC)ccc1C.
What is the InChIKey of N-[(5-butylsulfanyl-2-methylphenyl)methyl]ethenamine?
The InChIKey is LKHVFKLKRNVUTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NS/c1-4-6-9-16-14-8-7-12(3)13(10-14)11-15-5-2/h5,7-8,10,15H,2,4,6,9,11H2,1,3H3.
What are the key properties of N-[(5-butylsulfanyl-2-methylphenyl)methyl]ethenamine?
N-[(5-butylsulfanyl-2-methylphenyl)methyl]ethenamine has a molecular weight of 235.40 g/mol, XLogP of 4.12, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-butylsulfanyl-2-methylphenyl)methyl]ethenamine is sourced from PubChem (CID 129257237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).