2-[(3,5-dimethylphenyl)methylsulfanylmethyl]-N-methylprop-2-en-1-amine

C14H21NS — CID 103068672

IUPAC2-[(3,5-dimethylphenyl)methylsulfanylmethyl]-N-methylprop-2-en-1-amine
SMILESC=C(CNC)CSCc1cc(C)cc(C)c1
InChIInChI=1S/C14H21NS/c1-11-5-12(2)7-14(6-11)10-16-9-13(3)8-15-4/h5-7,15H,3,8-10H2,1-2,4H3
InChIKeyCRYATJOJGDOFLQ-UHFFFAOYSA-N
MW235.40 g/mol
LogP3.31
Rot. Bonds6

About 2-[(3,5-dimethylphenyl)methylsulfanylmethyl]-N-methylprop-2-en-1-amine

2-[(3,5-dimethylphenyl)methylsulfanylmethyl]-N-methylprop-2-en-1-amine (PubChem CID 103068672) has the molecular formula C14H21NS and a molecular weight of 235.40 g/mol. Its IUPAC name is 2-[(3,5-dimethylphenyl)methylsulfanylmethyl]-N-methylprop-2-en-1-amine.

Molecular Properties

Compound Name2-[(3,5-dimethylphenyl)methylsulfanylmethyl]-N-methylprop-2-en-1-amine
PubChem CID103068672
Molecular FormulaC14H21NS
Molecular Weight235.40 g/mol
Exact Mass235.14
IUPAC Name2-[(3,5-dimethylphenyl)methylsulfanylmethyl]-N-methylprop-2-en-1-amine
SMILESC=C(CNC)CSCc1cc(C)cc(C)c1
InChIInChI=1S/C14H21NS/c1-11-5-12(2)7-14(6-11)10-16-9-13(3)8-15-4/h5-7,15H,3,8-10H2,1-2,4H3
InChIKeyCRYATJOJGDOFLQ-UHFFFAOYSA-N
XLogP3.31
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.40
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(3,5-dimethylphenyl)methylsulfanylmethyl]-N-methylprop-2-en-1-amine?
The IUPAC name of 2-[(3,5-dimethylphenyl)methylsulfanylmethyl]-N-methylprop-2-en-1-amine (CID 103068672) is 2-[(3,5-dimethylphenyl)methylsulfanylmethyl]-N-methylprop-2-en-1-amine.
What is the SMILES notation for 2-[(3,5-dimethylphenyl)methylsulfanylmethyl]-N-methylprop-2-en-1-amine?
The canonical SMILES for 2-[(3,5-dimethylphenyl)methylsulfanylmethyl]-N-methylprop-2-en-1-amine is C=C(CNC)CSCc1cc(C)cc(C)c1.
What is the InChIKey of 2-[(3,5-dimethylphenyl)methylsulfanylmethyl]-N-methylprop-2-en-1-amine?
The InChIKey is CRYATJOJGDOFLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NS/c1-11-5-12(2)7-14(6-11)10-16-9-13(3)8-15-4/h5-7,15H,3,8-10H2,1-2,4H3.
What are the key properties of 2-[(3,5-dimethylphenyl)methylsulfanylmethyl]-N-methylprop-2-en-1-amine?
2-[(3,5-dimethylphenyl)methylsulfanylmethyl]-N-methylprop-2-en-1-amine has a molecular weight of 235.40 g/mol, XLogP of 3.31, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3,5-dimethylphenyl)methylsulfanylmethyl]-N-methylprop-2-en-1-amine is sourced from PubChem (CID 103068672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).