N-ethyl-1-(oxan-4-yl)-2-propylsulfanylethanamine

C12H25NOS — CID 65129097

IUPACN-ethyl-1-(oxan-4-yl)-2-propylsulfanylethanamine
SMILESCCCSCC(NCC)C1CCOCC1
InChIInChI=1S/C12H25NOS/c1-3-9-15-10-12(13-4-2)11-5-7-14-8-6-11/h11-13H,3-10H2,1-2H3
InChIKeyIGTWHSXWPYJMCX-UHFFFAOYSA-N
MW231.40 g/mol
LogP2.53
Rot. Bonds7

About N-ethyl-1-(oxan-4-yl)-2-propylsulfanylethanamine

N-ethyl-1-(oxan-4-yl)-2-propylsulfanylethanamine (PubChem CID 65129097) has the molecular formula C12H25NOS and a molecular weight of 231.40 g/mol. Its IUPAC name is N-ethyl-1-(oxan-4-yl)-2-propylsulfanylethanamine.

Molecular Properties

Compound NameN-ethyl-1-(oxan-4-yl)-2-propylsulfanylethanamine
PubChem CID65129097
Molecular FormulaC12H25NOS
Molecular Weight231.40 g/mol
Exact Mass231.17
IUPAC NameN-ethyl-1-(oxan-4-yl)-2-propylsulfanylethanamine
SMILESCCCSCC(NCC)C1CCOCC1
InChIInChI=1S/C12H25NOS/c1-3-9-15-10-12(13-4-2)11-5-7-14-8-6-11/h11-13H,3-10H2,1-2H3
InChIKeyIGTWHSXWPYJMCX-UHFFFAOYSA-N
XLogP2.53
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.40
LogP ≤ 52.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-ethyl-1-(6-oxaspiro[4.5]decan-9-yl)-2-propylsulfanylethanamine
CID 79912014
N-methyl-1-(oxolan-3-yl)-2-propylsulfanylethanamine
CID 65129261
2-butylsulfanyl-1-cyclopentyl-N-ethylethanamine
CID 104755000
1-(oxan-4-yl)-2-propylsulfanylethanol
CID 65129416
N-ethyl-1-(oxan-4-yl)dodecan-1-amine
CID 115855998
2-(cyclopentylmethylsulfanyl)-N-ethyl-1-(oxolan-3-yl)ethanamine
CID 113449540
1-cyclopropyl-N-ethyl-3-propylsulfanylpropan-2-amine
CID 65128629
1-cyclopropyl-N-ethyl-2-(oxan-4-yl)ethanamine
CID 62600215
methyl 3-(ethylamino)-3-(oxan-4-yl)propanoate
CID 65235068
N-ethyl-3-methyl-1-(oxan-4-yl)but-3-en-1-amine
CID 79186658
N-methyl-1-(4-methylcyclohexyl)-2-propylsulfanylethanamine
CID 65128562
N-ethyl-3-methylidene-1-(oxan-4-yl)pentan-1-amine
CID 66038051

Frequently Asked Questions

What is the IUPAC name of N-ethyl-1-(oxan-4-yl)-2-propylsulfanylethanamine?
The IUPAC name of N-ethyl-1-(oxan-4-yl)-2-propylsulfanylethanamine (CID 65129097) is N-ethyl-1-(oxan-4-yl)-2-propylsulfanylethanamine.
What is the SMILES notation for N-ethyl-1-(oxan-4-yl)-2-propylsulfanylethanamine?
The canonical SMILES for N-ethyl-1-(oxan-4-yl)-2-propylsulfanylethanamine is CCCSCC(NCC)C1CCOCC1.
What is the InChIKey of N-ethyl-1-(oxan-4-yl)-2-propylsulfanylethanamine?
The InChIKey is IGTWHSXWPYJMCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H25NOS/c1-3-9-15-10-12(13-4-2)11-5-7-14-8-6-11/h11-13H,3-10H2,1-2H3.
What are the key properties of N-ethyl-1-(oxan-4-yl)-2-propylsulfanylethanamine?
N-ethyl-1-(oxan-4-yl)-2-propylsulfanylethanamine has a molecular weight of 231.40 g/mol, XLogP of 2.53, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-1-(oxan-4-yl)-2-propylsulfanylethanamine is sourced from PubChem (CID 65129097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).