1-(3-methylthiophen-2-yl)-1-(oxetan-3-ylsulfanyl)butan-2-amine

C12H19NOS2 — CID 79325828

IUPAC1-(3-methylthiophen-2-yl)-1-(oxetan-3-ylsulfanyl)butan-2-amine
SMILESCCC(N)C(SC1COC1)c1sccc1C
InChIInChI=1S/C12H19NOS2/c1-3-10(13)12(16-9-6-14-7-9)11-8(2)4-5-15-11/h4-5,9-10,12H,3,6-7,13H2,1-2H3
InChIKeyCOMMUPSKPUQABO-UHFFFAOYSA-N
MW257.42 g/mol
LogP2.97
Rot. Bonds5

About 1-(3-methylthiophen-2-yl)-1-(oxetan-3-ylsulfanyl)butan-2-amine

1-(3-methylthiophen-2-yl)-1-(oxetan-3-ylsulfanyl)butan-2-amine (PubChem CID 79325828) has the molecular formula C12H19NOS2 and a molecular weight of 257.42 g/mol. Its IUPAC name is 1-(3-methylthiophen-2-yl)-1-(oxetan-3-ylsulfanyl)butan-2-amine.

Molecular Properties

Compound Name1-(3-methylthiophen-2-yl)-1-(oxetan-3-ylsulfanyl)butan-2-amine
PubChem CID79325828
Molecular FormulaC12H19NOS2
Molecular Weight257.42 g/mol
Exact Mass257.09
IUPAC Name1-(3-methylthiophen-2-yl)-1-(oxetan-3-ylsulfanyl)butan-2-amine
SMILESCCC(N)C(SC1COC1)c1sccc1C
InChIInChI=1S/C12H19NOS2/c1-3-10(13)12(16-9-6-14-7-9)11-8(2)4-5-15-11/h4-5,9-10,12H,3,6-7,13H2,1-2H3
InChIKeyCOMMUPSKPUQABO-UHFFFAOYSA-N
XLogP2.97
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.42
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(3-methylthiophen-2-yl)-1-(oxetan-3-ylsulfanyl)butan-2-amine?
The IUPAC name of 1-(3-methylthiophen-2-yl)-1-(oxetan-3-ylsulfanyl)butan-2-amine (CID 79325828) is 1-(3-methylthiophen-2-yl)-1-(oxetan-3-ylsulfanyl)butan-2-amine.
What is the SMILES notation for 1-(3-methylthiophen-2-yl)-1-(oxetan-3-ylsulfanyl)butan-2-amine?
The canonical SMILES for 1-(3-methylthiophen-2-yl)-1-(oxetan-3-ylsulfanyl)butan-2-amine is CCC(N)C(SC1COC1)c1sccc1C.
What is the InChIKey of 1-(3-methylthiophen-2-yl)-1-(oxetan-3-ylsulfanyl)butan-2-amine?
The InChIKey is COMMUPSKPUQABO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19NOS2/c1-3-10(13)12(16-9-6-14-7-9)11-8(2)4-5-15-11/h4-5,9-10,12H,3,6-7,13H2,1-2H3.
What are the key properties of 1-(3-methylthiophen-2-yl)-1-(oxetan-3-ylsulfanyl)butan-2-amine?
1-(3-methylthiophen-2-yl)-1-(oxetan-3-ylsulfanyl)butan-2-amine has a molecular weight of 257.42 g/mol, XLogP of 2.97, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methylthiophen-2-yl)-1-(oxetan-3-ylsulfanyl)butan-2-amine is sourced from PubChem (CID 79325828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).