1-(2-methylsulfanylphenyl)prop-2-yn-1-amine

C10H11NS — CID 104995908

IUPAC1-(2-methylsulfanylphenyl)prop-2-yn-1-amine
SMILESC#CC(N)c1ccccc1SC
InChIInChI=1S/C10H11NS/c1-3-9(11)8-6-4-5-7-10(8)12-2/h1,4-7,9H,11H2,2H3
InChIKeyDYSLSQUVQBHASG-UHFFFAOYSA-N
MW177.27 g/mol
LogP2.04
Rot. Bonds2

About 1-(2-methylsulfanylphenyl)prop-2-yn-1-amine

1-(2-methylsulfanylphenyl)prop-2-yn-1-amine (PubChem CID 104995908) has the molecular formula C10H11NS and a molecular weight of 177.27 g/mol. Its IUPAC name is 1-(2-methylsulfanylphenyl)prop-2-yn-1-amine.

Molecular Properties

Compound Name1-(2-methylsulfanylphenyl)prop-2-yn-1-amine
PubChem CID104995908
Molecular FormulaC10H11NS
Molecular Weight177.27 g/mol
Exact Mass177.06
IUPAC Name1-(2-methylsulfanylphenyl)prop-2-yn-1-amine
SMILESC#CC(N)c1ccccc1SC
InChIInChI=1S/C10H11NS/c1-3-9(11)8-6-4-5-7-10(8)12-2/h1,4-7,9H,11H2,2H3
InChIKeyDYSLSQUVQBHASG-UHFFFAOYSA-N
XLogP2.04
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500177.27
LogP ≤ 52.04
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 1-(2-methylsulfanylphenyl)prop-2-yn-1-amine?
The IUPAC name of 1-(2-methylsulfanylphenyl)prop-2-yn-1-amine (CID 104995908) is 1-(2-methylsulfanylphenyl)prop-2-yn-1-amine.
What is the SMILES notation for 1-(2-methylsulfanylphenyl)prop-2-yn-1-amine?
The canonical SMILES for 1-(2-methylsulfanylphenyl)prop-2-yn-1-amine is C#CC(N)c1ccccc1SC.
What is the InChIKey of 1-(2-methylsulfanylphenyl)prop-2-yn-1-amine?
The InChIKey is DYSLSQUVQBHASG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11NS/c1-3-9(11)8-6-4-5-7-10(8)12-2/h1,4-7,9H,11H2,2H3.
What are the key properties of 1-(2-methylsulfanylphenyl)prop-2-yn-1-amine?
1-(2-methylsulfanylphenyl)prop-2-yn-1-amine has a molecular weight of 177.27 g/mol, XLogP of 2.04, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methylsulfanylphenyl)prop-2-yn-1-amine is sourced from PubChem (CID 104995908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).