N-[[3-(4-methylsulfanylphenyl)oxetan-3-yl]methyl]cyclopropanamine

C14H19NOS — CID 116870663

IUPACN-[[3-(4-methylsulfanylphenyl)oxetan-3-yl]methyl]cyclopropanamine
SMILESCSc1ccc(C2(CNC3CC3)COC2)cc1
InChIInChI=1S/C14H19NOS/c1-17-13-6-2-11(3-7-13)14(9-16-10-14)8-15-12-4-5-12/h2-3,6-7,12,15H,4-5,8-10H2,1H3
InChIKeyWZXZSQLTYIJZQE-UHFFFAOYSA-N
MW249.38 g/mol
LogP2.43
Rot. Bonds5

About N-[[3-(4-methylsulfanylphenyl)oxetan-3-yl]methyl]cyclopropanamine

N-[[3-(4-methylsulfanylphenyl)oxetan-3-yl]methyl]cyclopropanamine (PubChem CID 116870663) has the molecular formula C14H19NOS and a molecular weight of 249.38 g/mol. Its IUPAC name is N-[[3-(4-methylsulfanylphenyl)oxetan-3-yl]methyl]cyclopropanamine.

Molecular Properties

Compound NameN-[[3-(4-methylsulfanylphenyl)oxetan-3-yl]methyl]cyclopropanamine
PubChem CID116870663
Molecular FormulaC14H19NOS
Molecular Weight249.38 g/mol
Exact Mass249.12
IUPAC NameN-[[3-(4-methylsulfanylphenyl)oxetan-3-yl]methyl]cyclopropanamine
SMILESCSc1ccc(C2(CNC3CC3)COC2)cc1
InChIInChI=1S/C14H19NOS/c1-17-13-6-2-11(3-7-13)14(9-16-10-14)8-15-12-4-5-12/h2-3,6-7,12,15H,4-5,8-10H2,1H3
InChIKeyWZXZSQLTYIJZQE-UHFFFAOYSA-N
XLogP2.43
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.38
LogP ≤ 52.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[[3-(4-methylsulfanylphenyl)oxetan-3-yl]methyl]cyclopropanamine?
The IUPAC name of N-[[3-(4-methylsulfanylphenyl)oxetan-3-yl]methyl]cyclopropanamine (CID 116870663) is N-[[3-(4-methylsulfanylphenyl)oxetan-3-yl]methyl]cyclopropanamine.
What is the SMILES notation for N-[[3-(4-methylsulfanylphenyl)oxetan-3-yl]methyl]cyclopropanamine?
The canonical SMILES for N-[[3-(4-methylsulfanylphenyl)oxetan-3-yl]methyl]cyclopropanamine is CSc1ccc(C2(CNC3CC3)COC2)cc1.
What is the InChIKey of N-[[3-(4-methylsulfanylphenyl)oxetan-3-yl]methyl]cyclopropanamine?
The InChIKey is WZXZSQLTYIJZQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NOS/c1-17-13-6-2-11(3-7-13)14(9-16-10-14)8-15-12-4-5-12/h2-3,6-7,12,15H,4-5,8-10H2,1H3.
What are the key properties of N-[[3-(4-methylsulfanylphenyl)oxetan-3-yl]methyl]cyclopropanamine?
N-[[3-(4-methylsulfanylphenyl)oxetan-3-yl]methyl]cyclopropanamine has a molecular weight of 249.38 g/mol, XLogP of 2.43, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-(4-methylsulfanylphenyl)oxetan-3-yl]methyl]cyclopropanamine is sourced from PubChem (CID 116870663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).