1-(4-methylphenyl)-2-(oxetan-3-ylsulfanyl)ethanamine

C12H17NOS — CID 79333350

IUPAC1-(4-methylphenyl)-2-(oxetan-3-ylsulfanyl)ethanamine
SMILESCc1ccc(C(N)CSC2COC2)cc1
InChIInChI=1S/C12H17NOS/c1-9-2-4-10(5-3-9)12(13)8-15-11-6-14-7-11/h2-5,11-12H,6-8,13H2,1H3
InChIKeyKSGHNDVVEHTISZ-UHFFFAOYSA-N
MW223.34 g/mol
LogP2.13
Rot. Bonds4

About 1-(4-methylphenyl)-2-(oxetan-3-ylsulfanyl)ethanamine

1-(4-methylphenyl)-2-(oxetan-3-ylsulfanyl)ethanamine (PubChem CID 79333350) has the molecular formula C12H17NOS and a molecular weight of 223.34 g/mol. Its IUPAC name is 1-(4-methylphenyl)-2-(oxetan-3-ylsulfanyl)ethanamine.

Molecular Properties

Compound Name1-(4-methylphenyl)-2-(oxetan-3-ylsulfanyl)ethanamine
PubChem CID79333350
Molecular FormulaC12H17NOS
Molecular Weight223.34 g/mol
Exact Mass223.10
IUPAC Name1-(4-methylphenyl)-2-(oxetan-3-ylsulfanyl)ethanamine
SMILESCc1ccc(C(N)CSC2COC2)cc1
InChIInChI=1S/C12H17NOS/c1-9-2-4-10(5-3-9)12(13)8-15-11-6-14-7-11/h2-5,11-12H,6-8,13H2,1H3
InChIKeyKSGHNDVVEHTISZ-UHFFFAOYSA-N
XLogP2.13
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.34
LogP ≤ 52.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(4-methylphenyl)-2-(oxetan-3-ylsulfanyl)ethanamine?
The IUPAC name of 1-(4-methylphenyl)-2-(oxetan-3-ylsulfanyl)ethanamine (CID 79333350) is 1-(4-methylphenyl)-2-(oxetan-3-ylsulfanyl)ethanamine.
What is the SMILES notation for 1-(4-methylphenyl)-2-(oxetan-3-ylsulfanyl)ethanamine?
The canonical SMILES for 1-(4-methylphenyl)-2-(oxetan-3-ylsulfanyl)ethanamine is Cc1ccc(C(N)CSC2COC2)cc1.
What is the InChIKey of 1-(4-methylphenyl)-2-(oxetan-3-ylsulfanyl)ethanamine?
The InChIKey is KSGHNDVVEHTISZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NOS/c1-9-2-4-10(5-3-9)12(13)8-15-11-6-14-7-11/h2-5,11-12H,6-8,13H2,1H3.
What are the key properties of 1-(4-methylphenyl)-2-(oxetan-3-ylsulfanyl)ethanamine?
1-(4-methylphenyl)-2-(oxetan-3-ylsulfanyl)ethanamine has a molecular weight of 223.34 g/mol, XLogP of 2.13, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methylphenyl)-2-(oxetan-3-ylsulfanyl)ethanamine is sourced from PubChem (CID 79333350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).