N-methyl-1-(2-methylphenyl)sulfanylbut-3-yn-2-amine

C12H15NS — CID 66099274

IUPACN-methyl-1-(2-methylphenyl)sulfanylbut-3-yn-2-amine
SMILESC#CC(CSc1ccccc1C)NC
InChIInChI=1S/C12H15NS/c1-4-11(13-3)9-14-12-8-6-5-7-10(12)2/h1,5-8,11,13H,9H2,2-3H3
InChIKeyCQFVZLPFOWUNRD-UHFFFAOYSA-N
MW205.33 g/mol
LogP2.31
Rot. Bonds4

About N-methyl-1-(2-methylphenyl)sulfanylbut-3-yn-2-amine

N-methyl-1-(2-methylphenyl)sulfanylbut-3-yn-2-amine (PubChem CID 66099274) has the molecular formula C12H15NS and a molecular weight of 205.33 g/mol. Its IUPAC name is N-methyl-1-(2-methylphenyl)sulfanylbut-3-yn-2-amine.

Molecular Properties

Compound NameN-methyl-1-(2-methylphenyl)sulfanylbut-3-yn-2-amine
PubChem CID66099274
Molecular FormulaC12H15NS
Molecular Weight205.33 g/mol
Exact Mass205.09
IUPAC NameN-methyl-1-(2-methylphenyl)sulfanylbut-3-yn-2-amine
SMILESC#CC(CSc1ccccc1C)NC
InChIInChI=1S/C12H15NS/c1-4-11(13-3)9-14-12-8-6-5-7-10(12)2/h1,5-8,11,13H,9H2,2-3H3
InChIKeyCQFVZLPFOWUNRD-UHFFFAOYSA-N
XLogP2.31
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.33
LogP ≤ 52.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-methyl-1-(2-methylphenyl)sulfanylbut-3-yn-2-amine?
The IUPAC name of N-methyl-1-(2-methylphenyl)sulfanylbut-3-yn-2-amine (CID 66099274) is N-methyl-1-(2-methylphenyl)sulfanylbut-3-yn-2-amine.
What is the SMILES notation for N-methyl-1-(2-methylphenyl)sulfanylbut-3-yn-2-amine?
The canonical SMILES for N-methyl-1-(2-methylphenyl)sulfanylbut-3-yn-2-amine is C#CC(CSc1ccccc1C)NC.
What is the InChIKey of N-methyl-1-(2-methylphenyl)sulfanylbut-3-yn-2-amine?
The InChIKey is CQFVZLPFOWUNRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NS/c1-4-11(13-3)9-14-12-8-6-5-7-10(12)2/h1,5-8,11,13H,9H2,2-3H3.
What are the key properties of N-methyl-1-(2-methylphenyl)sulfanylbut-3-yn-2-amine?
N-methyl-1-(2-methylphenyl)sulfanylbut-3-yn-2-amine has a molecular weight of 205.33 g/mol, XLogP of 2.31, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-1-(2-methylphenyl)sulfanylbut-3-yn-2-amine is sourced from PubChem (CID 66099274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).