3-ethyl-1-(3-methyl-1,4-dithian-2-yl)pentan-1-amine

C12H25NS2 — CID 82922480

IUPAC3-ethyl-1-(3-methyl-1,4-dithian-2-yl)pentan-1-amine
SMILESCCC(CC)CC(N)C1SCCSC1C
InChIInChI=1S/C12H25NS2/c1-4-10(5-2)8-11(13)12-9(3)14-6-7-15-12/h9-12H,4-8,13H2,1-3H3
InChIKeyKGBBZIXQIQYUHR-UHFFFAOYSA-N
MW247.47 g/mol
LogP3.38
Rot. Bonds5

About 3-ethyl-1-(3-methyl-1,4-dithian-2-yl)pentan-1-amine

3-ethyl-1-(3-methyl-1,4-dithian-2-yl)pentan-1-amine (PubChem CID 82922480) has the molecular formula C12H25NS2 and a molecular weight of 247.47 g/mol. Its IUPAC name is 3-ethyl-1-(3-methyl-1,4-dithian-2-yl)pentan-1-amine.

Molecular Properties

Compound Name3-ethyl-1-(3-methyl-1,4-dithian-2-yl)pentan-1-amine
PubChem CID82922480
Molecular FormulaC12H25NS2
Molecular Weight247.47 g/mol
Exact Mass247.14
IUPAC Name3-ethyl-1-(3-methyl-1,4-dithian-2-yl)pentan-1-amine
SMILESCCC(CC)CC(N)C1SCCSC1C
InChIInChI=1S/C12H25NS2/c1-4-10(5-2)8-11(13)12-9(3)14-6-7-15-12/h9-12H,4-8,13H2,1-3H3
InChIKeyKGBBZIXQIQYUHR-UHFFFAOYSA-N
XLogP3.38
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.47
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Launch Full Analysis

Related Compounds

2-(4-ethylphenyl)-1-(3-methyl-1,4-dithian-2-yl)ethanamine
CID 115386577
1-(3-methyl-1,4-dithian-2-yl)-2-phenylethanamine
CID 115386572
2,2-dimethyl-1-(3-methyl-1,4-dithian-2-yl)propan-1-amine
CID 115386714
2-(4-fluorophenyl)-1-(3-methyl-1,4-dithian-2-yl)ethanamine
CID 115386594
1-(3-methyl-1,4-dithian-2-yl)-2-(1,3-thiazol-2-yl)ethanamine
CID 115386560
2-methyl-1-(3-methyl-1,4-dithian-2-yl)prop-2-en-1-amine
CID 115386598
1-(3-methyl-1,4-dithian-2-yl)-3-thiophen-3-ylpropan-1-amine
CID 115386725
3-ethyl-1-(thiolan-2-yl)heptan-1-amine
CID 80622703
1-cyclohexyl-3-ethylpentan-1-amine
CID 82920637
2-(4-bromo-1-ethyl-3-methylpyrazol-5-yl)-1-(3-methyl-1,4-dithian-2-yl)ethanamine
CID 115386676
2-(5-bromo-2-pyridinyl)-1-(3-methyl-1,4-dithian-2-yl)ethanamine
CID 104803700
1-(3-methyl-1,4-dithian-2-yl)octylhydrazine
CID 105259521

Frequently Asked Questions

What is the IUPAC name of 3-ethyl-1-(3-methyl-1,4-dithian-2-yl)pentan-1-amine?
The IUPAC name of 3-ethyl-1-(3-methyl-1,4-dithian-2-yl)pentan-1-amine (CID 82922480) is 3-ethyl-1-(3-methyl-1,4-dithian-2-yl)pentan-1-amine.
What is the SMILES notation for 3-ethyl-1-(3-methyl-1,4-dithian-2-yl)pentan-1-amine?
The canonical SMILES for 3-ethyl-1-(3-methyl-1,4-dithian-2-yl)pentan-1-amine is CCC(CC)CC(N)C1SCCSC1C.
What is the InChIKey of 3-ethyl-1-(3-methyl-1,4-dithian-2-yl)pentan-1-amine?
The InChIKey is KGBBZIXQIQYUHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H25NS2/c1-4-10(5-2)8-11(13)12-9(3)14-6-7-15-12/h9-12H,4-8,13H2,1-3H3.
What are the key properties of 3-ethyl-1-(3-methyl-1,4-dithian-2-yl)pentan-1-amine?
3-ethyl-1-(3-methyl-1,4-dithian-2-yl)pentan-1-amine has a molecular weight of 247.47 g/mol, XLogP of 3.38, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-1-(3-methyl-1,4-dithian-2-yl)pentan-1-amine is sourced from PubChem (CID 82922480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).