1-(4-methylsulfanylphenyl)-N-prop-2-ynylpropan-2-amine

C13H17NS — CID 44613068

IUPAC1-(4-methylsulfanylphenyl)-N-prop-2-ynylpropan-2-amine
SMILESC#CCNC(C)Cc1ccc(SC)cc1
InChIInChI=1S/C13H17NS/c1-4-9-14-11(2)10-12-5-7-13(15-3)8-6-12/h1,5-8,11,14H,9-10H2,2-3H3
InChIKeyUPHGABWYFBVICE-UHFFFAOYSA-N
MW219.35 g/mol
LogP2.56
Rot. Bonds5

About 1-(4-methylsulfanylphenyl)-N-prop-2-ynylpropan-2-amine

1-(4-methylsulfanylphenyl)-N-prop-2-ynylpropan-2-amine (PubChem CID 44613068) has the molecular formula C13H17NS and a molecular weight of 219.35 g/mol. Its IUPAC name is 1-(4-methylsulfanylphenyl)-N-prop-2-ynylpropan-2-amine.

Molecular Properties

Compound Name1-(4-methylsulfanylphenyl)-N-prop-2-ynylpropan-2-amine
PubChem CID44613068
Molecular FormulaC13H17NS
Molecular Weight219.35 g/mol
Exact Mass219.11
IUPAC Name1-(4-methylsulfanylphenyl)-N-prop-2-ynylpropan-2-amine
SMILESC#CCNC(C)Cc1ccc(SC)cc1
InChIInChI=1S/C13H17NS/c1-4-9-14-11(2)10-12-5-7-13(15-3)8-6-12/h1,5-8,11,14H,9-10H2,2-3H3
InChIKeyUPHGABWYFBVICE-UHFFFAOYSA-N
XLogP2.56
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.35
LogP ≤ 52.56
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-(4-methylsulfanylphenyl)-N-prop-2-ynylpropan-2-amine?
The IUPAC name of 1-(4-methylsulfanylphenyl)-N-prop-2-ynylpropan-2-amine (CID 44613068) is 1-(4-methylsulfanylphenyl)-N-prop-2-ynylpropan-2-amine.
What is the SMILES notation for 1-(4-methylsulfanylphenyl)-N-prop-2-ynylpropan-2-amine?
The canonical SMILES for 1-(4-methylsulfanylphenyl)-N-prop-2-ynylpropan-2-amine is C#CCNC(C)Cc1ccc(SC)cc1.
What is the InChIKey of 1-(4-methylsulfanylphenyl)-N-prop-2-ynylpropan-2-amine?
The InChIKey is UPHGABWYFBVICE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NS/c1-4-9-14-11(2)10-12-5-7-13(15-3)8-6-12/h1,5-8,11,14H,9-10H2,2-3H3.
What are the key properties of 1-(4-methylsulfanylphenyl)-N-prop-2-ynylpropan-2-amine?
1-(4-methylsulfanylphenyl)-N-prop-2-ynylpropan-2-amine has a molecular weight of 219.35 g/mol, XLogP of 2.56, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methylsulfanylphenyl)-N-prop-2-ynylpropan-2-amine is sourced from PubChem (CID 44613068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).