N-ethyl-1-(3-fluorophenyl)sulfanyl-3-methylbut-3-en-2-amine

C13H18FNS — CID 79178412

IUPACN-ethyl-1-(3-fluorophenyl)sulfanyl-3-methylbut-3-en-2-amine
SMILESC=C(C)C(CSc1cccc(F)c1)NCC
InChIInChI=1S/C13H18FNS/c1-4-15-13(10(2)3)9-16-12-7-5-6-11(14)8-12/h5-8,13,15H,2,4,9H2,1,3H3
InChIKeyLODBFMWPBAYUDL-UHFFFAOYSA-N
MW239.36 g/mol
LogP3.47
Rot. Bonds6

About N-ethyl-1-(3-fluorophenyl)sulfanyl-3-methylbut-3-en-2-amine

N-ethyl-1-(3-fluorophenyl)sulfanyl-3-methylbut-3-en-2-amine (PubChem CID 79178412) has the molecular formula C13H18FNS and a molecular weight of 239.36 g/mol. Its IUPAC name is N-ethyl-1-(3-fluorophenyl)sulfanyl-3-methylbut-3-en-2-amine.

Molecular Properties

Compound NameN-ethyl-1-(3-fluorophenyl)sulfanyl-3-methylbut-3-en-2-amine
PubChem CID79178412
Molecular FormulaC13H18FNS
Molecular Weight239.36 g/mol
Exact Mass239.11
IUPAC NameN-ethyl-1-(3-fluorophenyl)sulfanyl-3-methylbut-3-en-2-amine
SMILESC=C(C)C(CSc1cccc(F)c1)NCC
InChIInChI=1S/C13H18FNS/c1-4-15-13(10(2)3)9-16-12-7-5-6-11(14)8-12/h5-8,13,15H,2,4,9H2,1,3H3
InChIKeyLODBFMWPBAYUDL-UHFFFAOYSA-N
XLogP3.47
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.36
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-(3-fluorophenyl)sulfanyl-3-methyl-N-propylbut-3-en-2-amine
CID 79177973
N-ethyl-1-(3-fluorophenyl)sulfanyl-4-methylidenehexan-2-amine
CID 66073336
N-ethyl-1-(3-fluorophenyl)sulfanyl-3-methylpentan-2-amine
CID 79445793
1-(3-chlorophenyl)sulfanyl-3-methyl-N-propylbut-3-en-2-amine
CID 79180280
N-ethyl-1-(3-fluorophenyl)sulfanylhept-6-en-2-amine
CID 66070643
N,4-diethyl-1-(3-fluorophenyl)sulfanylhexan-2-amine
CID 82923437
N-ethyl-2-(3-fluorophenyl)sulfanyl-1-(furan-2-yl)ethanamine
CID 66073333
N-ethyl-1-(3-fluorophenyl)sulfanylnonan-2-amine
CID 66071669
N-ethyl-1-(3-fluorophenyl)sulfanyl-5,5-dimethylhexan-2-amine
CID 66071674
N-ethyl-1-(3-fluorophenyl)-2-(3-methylphenyl)sulfanylethanamine
CID 66086617
1-(3-fluorophenyl)sulfanyl-N-propylpentan-2-amine
CID 66071041
1-(3-bromophenyl)-N-ethyl-3-(3-fluorophenyl)sulfanylpropan-2-amine
CID 66071258

Frequently Asked Questions

What is the IUPAC name of N-ethyl-1-(3-fluorophenyl)sulfanyl-3-methylbut-3-en-2-amine?
The IUPAC name of N-ethyl-1-(3-fluorophenyl)sulfanyl-3-methylbut-3-en-2-amine (CID 79178412) is N-ethyl-1-(3-fluorophenyl)sulfanyl-3-methylbut-3-en-2-amine.
What is the SMILES notation for N-ethyl-1-(3-fluorophenyl)sulfanyl-3-methylbut-3-en-2-amine?
The canonical SMILES for N-ethyl-1-(3-fluorophenyl)sulfanyl-3-methylbut-3-en-2-amine is C=C(C)C(CSc1cccc(F)c1)NCC.
What is the InChIKey of N-ethyl-1-(3-fluorophenyl)sulfanyl-3-methylbut-3-en-2-amine?
The InChIKey is LODBFMWPBAYUDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18FNS/c1-4-15-13(10(2)3)9-16-12-7-5-6-11(14)8-12/h5-8,13,15H,2,4,9H2,1,3H3.
What are the key properties of N-ethyl-1-(3-fluorophenyl)sulfanyl-3-methylbut-3-en-2-amine?
N-ethyl-1-(3-fluorophenyl)sulfanyl-3-methylbut-3-en-2-amine has a molecular weight of 239.36 g/mol, XLogP of 3.47, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-1-(3-fluorophenyl)sulfanyl-3-methylbut-3-en-2-amine is sourced from PubChem (CID 79178412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).