1-(1,4-dithian-2-yl)-2-(2-fluoro-3-methoxyphenyl)ethanamine

C13H18FNOS2 — CID 104794151

IUPAC1-(1,4-dithian-2-yl)-2-(2-fluoro-3-methoxyphenyl)ethanamine
SMILESCOc1cccc(CC(N)C2CSCCS2)c1F
InChIInChI=1S/C13H18FNOS2/c1-16-11-4-2-3-9(13(11)14)7-10(15)12-8-17-5-6-18-12/h2-4,10,12H,5-8,15H2,1H3
InChIKeyIAICWOKCYDERNJ-UHFFFAOYSA-N
MW287.42 g/mol
LogP2.55
Rot. Bonds4

About 1-(1,4-dithian-2-yl)-2-(2-fluoro-3-methoxyphenyl)ethanamine

1-(1,4-dithian-2-yl)-2-(2-fluoro-3-methoxyphenyl)ethanamine (PubChem CID 104794151) has the molecular formula C13H18FNOS2 and a molecular weight of 287.42 g/mol. Its IUPAC name is 1-(1,4-dithian-2-yl)-2-(2-fluoro-3-methoxyphenyl)ethanamine.

Molecular Properties

Compound Name1-(1,4-dithian-2-yl)-2-(2-fluoro-3-methoxyphenyl)ethanamine
PubChem CID104794151
Molecular FormulaC13H18FNOS2
Molecular Weight287.42 g/mol
Exact Mass287.08
IUPAC Name1-(1,4-dithian-2-yl)-2-(2-fluoro-3-methoxyphenyl)ethanamine
SMILESCOc1cccc(CC(N)C2CSCCS2)c1F
InChIInChI=1S/C13H18FNOS2/c1-16-11-4-2-3-9(13(11)14)7-10(15)12-8-17-5-6-18-12/h2-4,10,12H,5-8,15H2,1H3
InChIKeyIAICWOKCYDERNJ-UHFFFAOYSA-N
XLogP2.55
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.42
LogP ≤ 52.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(1,4-dithian-2-yl)-2-(2-methoxyphenyl)ethanamine
CID 79971404
1-(1,4-dithian-2-yl)-2-(2-fluoro-3-methoxyphenyl)-N-methylethanamine
CID 104794154
2-(2-fluoro-3-methoxyphenyl)-1-(thiolan-2-yl)ethanamine
CID 104794195
2-(2-chloro-3-fluorophenyl)-1-(1,4-dithian-2-yl)ethanamine
CID 112653875
1-(1,4-dithian-2-yl)-N-ethyl-2-(2-methoxyphenyl)ethanamine
CID 79965549
2-(2-fluoro-3-methoxyphenyl)-1-(oxolan-3-yl)ethanamine
CID 104794025
[2-(2-fluoro-3-methoxyphenyl)-1-(4-methylthiomorpholin-3-yl)ethyl]hydrazine
CID 106446450
4-(2-fluoro-3-methoxyphenyl)-3-methylbutan-2-amine
CID 104792644
1-(1,4-dithian-2-yl)-2-(3-methylphenyl)ethanamine
CID 79971754
1-(2,3-dihydro-1-benzofuran-2-yl)-2-(2-fluoro-3-methoxyphenyl)ethanamine
CID 104794253
1-(2,3-difluorophenyl)-3-(2-fluoro-3-methoxyphenyl)propan-2-amine
CID 105035587
1-(2,3-dihydro-1-benzofuran-3-yl)-2-(2-fluoro-3-methoxyphenyl)ethanamine
CID 104794252

Frequently Asked Questions

What is the IUPAC name of 1-(1,4-dithian-2-yl)-2-(2-fluoro-3-methoxyphenyl)ethanamine?
The IUPAC name of 1-(1,4-dithian-2-yl)-2-(2-fluoro-3-methoxyphenyl)ethanamine (CID 104794151) is 1-(1,4-dithian-2-yl)-2-(2-fluoro-3-methoxyphenyl)ethanamine.
What is the SMILES notation for 1-(1,4-dithian-2-yl)-2-(2-fluoro-3-methoxyphenyl)ethanamine?
The canonical SMILES for 1-(1,4-dithian-2-yl)-2-(2-fluoro-3-methoxyphenyl)ethanamine is COc1cccc(CC(N)C2CSCCS2)c1F.
What is the InChIKey of 1-(1,4-dithian-2-yl)-2-(2-fluoro-3-methoxyphenyl)ethanamine?
The InChIKey is IAICWOKCYDERNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18FNOS2/c1-16-11-4-2-3-9(13(11)14)7-10(15)12-8-17-5-6-18-12/h2-4,10,12H,5-8,15H2,1H3.
What are the key properties of 1-(1,4-dithian-2-yl)-2-(2-fluoro-3-methoxyphenyl)ethanamine?
1-(1,4-dithian-2-yl)-2-(2-fluoro-3-methoxyphenyl)ethanamine has a molecular weight of 287.42 g/mol, XLogP of 2.55, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,4-dithian-2-yl)-2-(2-fluoro-3-methoxyphenyl)ethanamine is sourced from PubChem (CID 104794151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).