2-[(4-ethenylphenyl)methylsulfanyl]-N,N-dimethylethanamine

C13H19NS — CID 90254503

IUPAC2-[(4-ethenylphenyl)methylsulfanyl]-N,N-dimethylethanamine
SMILESC=Cc1ccc(CSCCN(C)C)cc1
InChIInChI=1S/C13H19NS/c1-4-12-5-7-13(8-6-12)11-15-10-9-14(2)3/h4-8H,1,9-11H2,2-3H3
InChIKeyNCQJVXBINXQZPK-UHFFFAOYSA-N
MW221.37 g/mol
LogP3.12
Rot. Bonds6

About 2-[(4-ethenylphenyl)methylsulfanyl]-N,N-dimethylethanamine

2-[(4-ethenylphenyl)methylsulfanyl]-N,N-dimethylethanamine (PubChem CID 90254503) has the molecular formula C13H19NS and a molecular weight of 221.37 g/mol. Its IUPAC name is 2-[(4-ethenylphenyl)methylsulfanyl]-N,N-dimethylethanamine.

Molecular Properties

Compound Name2-[(4-ethenylphenyl)methylsulfanyl]-N,N-dimethylethanamine
PubChem CID90254503
Molecular FormulaC13H19NS
Molecular Weight221.37 g/mol
Exact Mass221.12
IUPAC Name2-[(4-ethenylphenyl)methylsulfanyl]-N,N-dimethylethanamine
SMILESC=Cc1ccc(CSCCN(C)C)cc1
InChIInChI=1S/C13H19NS/c1-4-12-5-7-13(8-6-12)11-15-10-9-14(2)3/h4-8H,1,9-11H2,2-3H3
InChIKeyNCQJVXBINXQZPK-UHFFFAOYSA-N
XLogP3.12
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.37
LogP ≤ 53.12
H-Bond Donors ≤ 50
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 2-[(4-ethenylphenyl)methylsulfanyl]-N,N-dimethylethanamine?
The IUPAC name of 2-[(4-ethenylphenyl)methylsulfanyl]-N,N-dimethylethanamine (CID 90254503) is 2-[(4-ethenylphenyl)methylsulfanyl]-N,N-dimethylethanamine.
What is the SMILES notation for 2-[(4-ethenylphenyl)methylsulfanyl]-N,N-dimethylethanamine?
The canonical SMILES for 2-[(4-ethenylphenyl)methylsulfanyl]-N,N-dimethylethanamine is C=Cc1ccc(CSCCN(C)C)cc1.
What is the InChIKey of 2-[(4-ethenylphenyl)methylsulfanyl]-N,N-dimethylethanamine?
The InChIKey is NCQJVXBINXQZPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NS/c1-4-12-5-7-13(8-6-12)11-15-10-9-14(2)3/h4-8H,1,9-11H2,2-3H3.
What are the key properties of 2-[(4-ethenylphenyl)methylsulfanyl]-N,N-dimethylethanamine?
2-[(4-ethenylphenyl)methylsulfanyl]-N,N-dimethylethanamine has a molecular weight of 221.37 g/mol, XLogP of 3.12, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-ethenylphenyl)methylsulfanyl]-N,N-dimethylethanamine is sourced from PubChem (CID 90254503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).