1-(3-ethyl-1,4-dithian-2-yl)-2-(3-fluorophenyl)-N-methylethanamine

C15H22FNS2 — CID 115387815

IUPAC1-(3-ethyl-1,4-dithian-2-yl)-2-(3-fluorophenyl)-N-methylethanamine
SMILESCCC1SCCSC1C(Cc1cccc(F)c1)NC
InChIInChI=1S/C15H22FNS2/c1-3-14-15(19-8-7-18-14)13(17-2)10-11-5-4-6-12(16)9-11/h4-6,9,13-15,17H,3,7-8,10H2,1-2H3
InChIKeyXWPMAPCOWNMYCG-UHFFFAOYSA-N
MW299.48 g/mol
LogP3.58
Rot. Bonds5

About 1-(3-ethyl-1,4-dithian-2-yl)-2-(3-fluorophenyl)-N-methylethanamine

1-(3-ethyl-1,4-dithian-2-yl)-2-(3-fluorophenyl)-N-methylethanamine (PubChem CID 115387815) has the molecular formula C15H22FNS2 and a molecular weight of 299.48 g/mol. Its IUPAC name is 1-(3-ethyl-1,4-dithian-2-yl)-2-(3-fluorophenyl)-N-methylethanamine.

Molecular Properties

Compound Name1-(3-ethyl-1,4-dithian-2-yl)-2-(3-fluorophenyl)-N-methylethanamine
PubChem CID115387815
Molecular FormulaC15H22FNS2
Molecular Weight299.48 g/mol
Exact Mass299.12
IUPAC Name1-(3-ethyl-1,4-dithian-2-yl)-2-(3-fluorophenyl)-N-methylethanamine
SMILESCCC1SCCSC1C(Cc1cccc(F)c1)NC
InChIInChI=1S/C15H22FNS2/c1-3-14-15(19-8-7-18-14)13(17-2)10-11-5-4-6-12(16)9-11/h4-6,9,13-15,17H,3,7-8,10H2,1-2H3
InChIKeyXWPMAPCOWNMYCG-UHFFFAOYSA-N
XLogP3.58
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.48
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(4-chloro-3-fluorophenyl)-1-(3-ethyl-1,4-dithian-2-yl)-N-methylethanamine
CID 107885067
1-(3-ethyl-1,4-dithian-2-yl)-2-(4-iodophenyl)-N-methylethanamine
CID 115387699
2-(2-chloro-4-methylphenyl)-1-(3-ethyl-1,4-dithian-2-yl)-N-methylethanamine
CID 106868659
[1-(3-ethyl-1,4-dithian-2-yl)-2-(4-fluoro-2-methylphenyl)ethyl]hydrazine
CID 105259997
2-(3-fluorophenyl)-N-methyl-1-(5-methyloxolan-2-yl)ethanamine
CID 115795534
3-[2-amino-2-(3-ethyl-1,4-dithian-2-yl)ethyl]phenol
CID 115387483
2-(2-bromo-5-fluorophenyl)-N-ethyl-1-(3-ethyl-1,4-dithian-2-yl)ethanamine
CID 115387938
2-(3-fluorophenyl)-N-methyl-1-(3-methyloxolan-2-yl)ethanamine
CID 115795640
1-(3-fluorophenyl)-N-methyl-3-(thian-4-yl)propan-2-amine
CID 105095850
1-(3-bromo-2-fluorophenyl)-1-(3-ethyl-1,4-dithian-2-yl)-N-methylmethanamine
CID 106645999
N-ethyl-2-(3-fluorophenyl)-1-(thiolan-3-yl)ethanamine
CID 105095868
[2-(5-chloro-2-fluorophenyl)-1-(3-ethyl-1,4-dithian-2-yl)ethyl]hydrazine
CID 103053681

Frequently Asked Questions

What is the IUPAC name of 1-(3-ethyl-1,4-dithian-2-yl)-2-(3-fluorophenyl)-N-methylethanamine?
The IUPAC name of 1-(3-ethyl-1,4-dithian-2-yl)-2-(3-fluorophenyl)-N-methylethanamine (CID 115387815) is 1-(3-ethyl-1,4-dithian-2-yl)-2-(3-fluorophenyl)-N-methylethanamine.
What is the SMILES notation for 1-(3-ethyl-1,4-dithian-2-yl)-2-(3-fluorophenyl)-N-methylethanamine?
The canonical SMILES for 1-(3-ethyl-1,4-dithian-2-yl)-2-(3-fluorophenyl)-N-methylethanamine is CCC1SCCSC1C(Cc1cccc(F)c1)NC.
What is the InChIKey of 1-(3-ethyl-1,4-dithian-2-yl)-2-(3-fluorophenyl)-N-methylethanamine?
The InChIKey is XWPMAPCOWNMYCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22FNS2/c1-3-14-15(19-8-7-18-14)13(17-2)10-11-5-4-6-12(16)9-11/h4-6,9,13-15,17H,3,7-8,10H2,1-2H3.
What are the key properties of 1-(3-ethyl-1,4-dithian-2-yl)-2-(3-fluorophenyl)-N-methylethanamine?
1-(3-ethyl-1,4-dithian-2-yl)-2-(3-fluorophenyl)-N-methylethanamine has a molecular weight of 299.48 g/mol, XLogP of 3.58, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-ethyl-1,4-dithian-2-yl)-2-(3-fluorophenyl)-N-methylethanamine is sourced from PubChem (CID 115387815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).