1-(3-methyl-1,4-dithian-2-yl)-2-phenylethanamine

C13H19NS2 — CID 115386572

IUPAC1-(3-methyl-1,4-dithian-2-yl)-2-phenylethanamine
SMILESCC1SCCSC1C(N)Cc1ccccc1
InChIInChI=1S/C13H19NS2/c1-10-13(16-8-7-15-10)12(14)9-11-5-3-2-4-6-11/h2-6,10,12-13H,7-9,14H2,1H3
InChIKeyTUECSHZMRUWYHW-UHFFFAOYSA-N
MW253.44 g/mol
LogP2.79
Rot. Bonds3

About 1-(3-methyl-1,4-dithian-2-yl)-2-phenylethanamine

1-(3-methyl-1,4-dithian-2-yl)-2-phenylethanamine (PubChem CID 115386572) has the molecular formula C13H19NS2 and a molecular weight of 253.44 g/mol. Its IUPAC name is 1-(3-methyl-1,4-dithian-2-yl)-2-phenylethanamine.

Molecular Properties

Compound Name1-(3-methyl-1,4-dithian-2-yl)-2-phenylethanamine
PubChem CID115386572
Molecular FormulaC13H19NS2
Molecular Weight253.44 g/mol
Exact Mass253.10
IUPAC Name1-(3-methyl-1,4-dithian-2-yl)-2-phenylethanamine
SMILESCC1SCCSC1C(N)Cc1ccccc1
InChIInChI=1S/C13H19NS2/c1-10-13(16-8-7-15-10)12(14)9-11-5-3-2-4-6-11/h2-6,10,12-13H,7-9,14H2,1H3
InChIKeyTUECSHZMRUWYHW-UHFFFAOYSA-N
XLogP2.79
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.44
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(4-ethylphenyl)-1-(3-methyl-1,4-dithian-2-yl)ethanamine
CID 115386577
2-(4-fluorophenyl)-1-(3-methyl-1,4-dithian-2-yl)ethanamine
CID 115386594
2-(5-bromo-2-pyridinyl)-1-(3-methyl-1,4-dithian-2-yl)ethanamine
CID 104803700
1-(3-methyl-1,4-dithian-2-yl)-3-thiophen-3-ylpropan-1-amine
CID 115386725
(3-ethylphenyl)-(3-methyl-1,4-dithian-2-yl)methanamine
CID 113299524
N-ethyl-1-(3-methyl-1,4-dithian-2-yl)-3-phenylpropan-1-amine
CID 115387134
1-(3-ethyl-1,4-dithian-2-yl)-2-pyridin-3-ylethanamine
CID 104736697
3-[2-amino-2-(3-ethyl-1,4-dithian-2-yl)ethyl]phenol
CID 115387483
[1-(3-methyl-1,4-dithian-2-yl)-2-(2-methylphenyl)ethyl]hydrazine
CID 105259569
3-ethyl-1-(3-methyl-1,4-dithian-2-yl)pentan-1-amine
CID 82922480
(1S)-1-[(2R)-oxiran-2-yl]-2-phenylethanamine
CID 23382360
1-cyclopentyl-2-phenylethanamine
CID 50988646

Frequently Asked Questions

What is the IUPAC name of 1-(3-methyl-1,4-dithian-2-yl)-2-phenylethanamine?
The IUPAC name of 1-(3-methyl-1,4-dithian-2-yl)-2-phenylethanamine (CID 115386572) is 1-(3-methyl-1,4-dithian-2-yl)-2-phenylethanamine.
What is the SMILES notation for 1-(3-methyl-1,4-dithian-2-yl)-2-phenylethanamine?
The canonical SMILES for 1-(3-methyl-1,4-dithian-2-yl)-2-phenylethanamine is CC1SCCSC1C(N)Cc1ccccc1.
What is the InChIKey of 1-(3-methyl-1,4-dithian-2-yl)-2-phenylethanamine?
The InChIKey is TUECSHZMRUWYHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NS2/c1-10-13(16-8-7-15-10)12(14)9-11-5-3-2-4-6-11/h2-6,10,12-13H,7-9,14H2,1H3.
What are the key properties of 1-(3-methyl-1,4-dithian-2-yl)-2-phenylethanamine?
1-(3-methyl-1,4-dithian-2-yl)-2-phenylethanamine has a molecular weight of 253.44 g/mol, XLogP of 2.79, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methyl-1,4-dithian-2-yl)-2-phenylethanamine is sourced from PubChem (CID 115386572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).