1-(3-fluorophenyl)sulfanyl-3-methyl-N-propylbut-3-en-2-amine

C14H20FNS — CID 79177973

IUPAC1-(3-fluorophenyl)sulfanyl-3-methyl-N-propylbut-3-en-2-amine
SMILESC=C(C)C(CSc1cccc(F)c1)NCCC
InChIInChI=1S/C14H20FNS/c1-4-8-16-14(11(2)3)10-17-13-7-5-6-12(15)9-13/h5-7,9,14,16H,2,4,8,10H2,1,3H3
InChIKeyCWTBYUYJOYDQBH-UHFFFAOYSA-N
MW253.39 g/mol
LogP3.86
Rot. Bonds7

About 1-(3-fluorophenyl)sulfanyl-3-methyl-N-propylbut-3-en-2-amine

1-(3-fluorophenyl)sulfanyl-3-methyl-N-propylbut-3-en-2-amine (PubChem CID 79177973) has the molecular formula C14H20FNS and a molecular weight of 253.39 g/mol. Its IUPAC name is 1-(3-fluorophenyl)sulfanyl-3-methyl-N-propylbut-3-en-2-amine.

Molecular Properties

Compound Name1-(3-fluorophenyl)sulfanyl-3-methyl-N-propylbut-3-en-2-amine
PubChem CID79177973
Molecular FormulaC14H20FNS
Molecular Weight253.39 g/mol
Exact Mass253.13
IUPAC Name1-(3-fluorophenyl)sulfanyl-3-methyl-N-propylbut-3-en-2-amine
SMILESC=C(C)C(CSc1cccc(F)c1)NCCC
InChIInChI=1S/C14H20FNS/c1-4-8-16-14(11(2)3)10-17-13-7-5-6-12(15)9-13/h5-7,9,14,16H,2,4,8,10H2,1,3H3
InChIKeyCWTBYUYJOYDQBH-UHFFFAOYSA-N
XLogP3.86
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.39
LogP ≤ 53.86
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

N-ethyl-1-(3-fluorophenyl)sulfanyl-3-methylbut-3-en-2-amine
CID 79178412
1-(3-chlorophenyl)sulfanyl-3-methyl-N-propylbut-3-en-2-amine
CID 79180280
1-(3-fluorophenyl)sulfanyl-N-propylpentan-2-amine
CID 66071041
1-(3-fluorophenyl)sulfanyl-N-propyloctan-2-amine
CID 66070622
1-(3-fluorophenyl)sulfanyl-N-propyl-3-thiophen-3-ylpropan-2-amine
CID 66073110
N-ethyl-1-(3-fluorophenyl)sulfanyl-4-methylidenehexan-2-amine
CID 66073336
1-cyclopentyl-3-(3-fluorophenyl)sulfanyl-N-propylpropan-2-amine
CID 66073314
1-(3-fluorophenyl)sulfanyl-5-methoxy-5-methyl-N-propylhexan-2-amine
CID 103035763
1-(5-chlorothiophen-2-yl)-3-(3-fluorophenyl)sulfanyl-N-propylpropan-2-amine
CID 66071861
1-(5-bromothiophen-2-yl)-3-(3-fluorophenyl)sulfanyl-N-propylpropan-2-amine
CID 66071857
N-ethyl-1-(3-fluorophenyl)sulfanyl-3-methylpentan-2-amine
CID 79445793
methyl 3-(3-bromophenyl)sulfanyl-2-(propylamino)propanoate
CID 55120204

Frequently Asked Questions

What is the IUPAC name of 1-(3-fluorophenyl)sulfanyl-3-methyl-N-propylbut-3-en-2-amine?
The IUPAC name of 1-(3-fluorophenyl)sulfanyl-3-methyl-N-propylbut-3-en-2-amine (CID 79177973) is 1-(3-fluorophenyl)sulfanyl-3-methyl-N-propylbut-3-en-2-amine.
What is the SMILES notation for 1-(3-fluorophenyl)sulfanyl-3-methyl-N-propylbut-3-en-2-amine?
The canonical SMILES for 1-(3-fluorophenyl)sulfanyl-3-methyl-N-propylbut-3-en-2-amine is C=C(C)C(CSc1cccc(F)c1)NCCC.
What is the InChIKey of 1-(3-fluorophenyl)sulfanyl-3-methyl-N-propylbut-3-en-2-amine?
The InChIKey is CWTBYUYJOYDQBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20FNS/c1-4-8-16-14(11(2)3)10-17-13-7-5-6-12(15)9-13/h5-7,9,14,16H,2,4,8,10H2,1,3H3.
What are the key properties of 1-(3-fluorophenyl)sulfanyl-3-methyl-N-propylbut-3-en-2-amine?
1-(3-fluorophenyl)sulfanyl-3-methyl-N-propylbut-3-en-2-amine has a molecular weight of 253.39 g/mol, XLogP of 3.86, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-fluorophenyl)sulfanyl-3-methyl-N-propylbut-3-en-2-amine is sourced from PubChem (CID 79177973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).