N-(1,4-dioxan-2-ylmethyl)-2-phenylsulfanylethanamine

C13H19NO2S — CID 79222543

IUPACN-(1,4-dioxan-2-ylmethyl)-2-phenylsulfanylethanamine
SMILESc1ccc(SCCNCC2COCCO2)cc1
InChIInChI=1S/C13H19NO2S/c1-2-4-13(5-3-1)17-9-6-14-10-12-11-15-7-8-16-12/h1-5,12,14H,6-11H2
InChIKeyYVDXNWGCYUKLDH-UHFFFAOYSA-N
MW253.37 g/mol
LogP1.78
Rot. Bonds6

About N-(1,4-dioxan-2-ylmethyl)-2-phenylsulfanylethanamine

N-(1,4-dioxan-2-ylmethyl)-2-phenylsulfanylethanamine (PubChem CID 79222543) has the molecular formula C13H19NO2S and a molecular weight of 253.37 g/mol. Its IUPAC name is N-(1,4-dioxan-2-ylmethyl)-2-phenylsulfanylethanamine.

Molecular Properties

Compound NameN-(1,4-dioxan-2-ylmethyl)-2-phenylsulfanylethanamine
PubChem CID79222543
Molecular FormulaC13H19NO2S
Molecular Weight253.37 g/mol
Exact Mass253.11
IUPAC NameN-(1,4-dioxan-2-ylmethyl)-2-phenylsulfanylethanamine
SMILESc1ccc(SCCNCC2COCCO2)cc1
InChIInChI=1S/C13H19NO2S/c1-2-4-13(5-3-1)17-9-6-14-10-12-11-15-7-8-16-12/h1-5,12,14H,6-11H2
InChIKeyYVDXNWGCYUKLDH-UHFFFAOYSA-N
XLogP1.78
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.37
LogP ≤ 51.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-(2-phenylsulfanylethyl)oxolan-3-amine
CID 63335095
N-(1,4-dioxan-2-ylmethyl)-2-fluoroethanamine
CID 80695502
N-(1,4-dioxan-2-ylmethyl)-2-(2-nitrophenyl)ethanamine
CID 63061940
2-phenylsulfanyl-N-[2-[2-(2-phenylsulfanylethylamino)ethyldisulfanyl]ethyl]ethanamine
CID 6431756
4-(1,4,7,10,13-pentaoxacyclopentadec-2-yl)-1-phenylsulfanylbutan-2-one
CID 58107869
1-(1,4-dioxan-2-yl)-N-(pyridin-2-ylmethyl)methanamine
CID 60960687
1-[(1,4-dioxan-2-ylmethylamino)methyl]naphthalen-2-ol
CID 61023804
N-[(3-chlorophenyl)methyl]-1-(1,4-dioxan-2-yl)methanamine
CID 60961630
2-butoxy-N-(1,4-dioxan-2-ylmethyl)ethanamine
CID 61483218
2-benzyl-1,4-dioxane
CID 12910406
1-[[(2S)-oxolan-2-yl]methyl]-3-(2-phenylsulfanylethyl)thiourea
CID 9284064
N-[(3,4-dichlorophenyl)methyl]-1-(1,4-dioxan-2-yl)methanamine
CID 54893724

Frequently Asked Questions

What is the IUPAC name of N-(1,4-dioxan-2-ylmethyl)-2-phenylsulfanylethanamine?
The IUPAC name of N-(1,4-dioxan-2-ylmethyl)-2-phenylsulfanylethanamine (CID 79222543) is N-(1,4-dioxan-2-ylmethyl)-2-phenylsulfanylethanamine.
What is the SMILES notation for N-(1,4-dioxan-2-ylmethyl)-2-phenylsulfanylethanamine?
The canonical SMILES for N-(1,4-dioxan-2-ylmethyl)-2-phenylsulfanylethanamine is c1ccc(SCCNCC2COCCO2)cc1.
What is the InChIKey of N-(1,4-dioxan-2-ylmethyl)-2-phenylsulfanylethanamine?
The InChIKey is YVDXNWGCYUKLDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO2S/c1-2-4-13(5-3-1)17-9-6-14-10-12-11-15-7-8-16-12/h1-5,12,14H,6-11H2.
What are the key properties of N-(1,4-dioxan-2-ylmethyl)-2-phenylsulfanylethanamine?
N-(1,4-dioxan-2-ylmethyl)-2-phenylsulfanylethanamine has a molecular weight of 253.37 g/mol, XLogP of 1.78, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,4-dioxan-2-ylmethyl)-2-phenylsulfanylethanamine is sourced from PubChem (CID 79222543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).