2-[3,4,5-tris(methylsulfanyl)phenyl]propan-1-amine

C12H19NS3 — CID 117436822

IUPAC2-[3,4,5-tris(methylsulfanyl)phenyl]propan-1-amine
SMILESCSc1cc(C(C)CN)cc(SC)c1SC
InChIInChI=1S/C12H19NS3/c1-8(7-13)9-5-10(14-2)12(16-4)11(6-9)15-3/h5-6,8H,7,13H2,1-4H3
InChIKeyWLQMKKZYRYZITI-UHFFFAOYSA-N
MW273.49 g/mol
LogP3.91
Rot. Bonds5

About 2-[3,4,5-tris(methylsulfanyl)phenyl]propan-1-amine

2-[3,4,5-tris(methylsulfanyl)phenyl]propan-1-amine (PubChem CID 117436822) has the molecular formula C12H19NS3 and a molecular weight of 273.49 g/mol. Its IUPAC name is 2-[3,4,5-tris(methylsulfanyl)phenyl]propan-1-amine.

Molecular Properties

Compound Name2-[3,4,5-tris(methylsulfanyl)phenyl]propan-1-amine
PubChem CID117436822
Molecular FormulaC12H19NS3
Molecular Weight273.49 g/mol
Exact Mass273.07
IUPAC Name2-[3,4,5-tris(methylsulfanyl)phenyl]propan-1-amine
SMILESCSc1cc(C(C)CN)cc(SC)c1SC
InChIInChI=1S/C12H19NS3/c1-8(7-13)9-5-10(14-2)12(16-4)11(6-9)15-3/h5-6,8H,7,13H2,1-4H3
InChIKeyWLQMKKZYRYZITI-UHFFFAOYSA-N
XLogP3.91
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.49
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[3,4,5-tris(methylsulfanyl)phenyl]propan-1-amine?
The IUPAC name of 2-[3,4,5-tris(methylsulfanyl)phenyl]propan-1-amine (CID 117436822) is 2-[3,4,5-tris(methylsulfanyl)phenyl]propan-1-amine.
What is the SMILES notation for 2-[3,4,5-tris(methylsulfanyl)phenyl]propan-1-amine?
The canonical SMILES for 2-[3,4,5-tris(methylsulfanyl)phenyl]propan-1-amine is CSc1cc(C(C)CN)cc(SC)c1SC.
What is the InChIKey of 2-[3,4,5-tris(methylsulfanyl)phenyl]propan-1-amine?
The InChIKey is WLQMKKZYRYZITI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19NS3/c1-8(7-13)9-5-10(14-2)12(16-4)11(6-9)15-3/h5-6,8H,7,13H2,1-4H3.
What are the key properties of 2-[3,4,5-tris(methylsulfanyl)phenyl]propan-1-amine?
2-[3,4,5-tris(methylsulfanyl)phenyl]propan-1-amine has a molecular weight of 273.49 g/mol, XLogP of 3.91, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3,4,5-tris(methylsulfanyl)phenyl]propan-1-amine is sourced from PubChem (CID 117436822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).