2-butan-2-ylsulfanyl-1-(3-fluorophenyl)-N-methylethanamine

C13H20FNS — CID 65136489

IUPAC2-butan-2-ylsulfanyl-1-(3-fluorophenyl)-N-methylethanamine
SMILESCCC(C)SCC(NC)c1cccc(F)c1
InChIInChI=1S/C13H20FNS/c1-4-10(2)16-9-13(15-3)11-6-5-7-12(14)8-11/h5-8,10,13,15H,4,9H2,1-3H3
InChIKeyDXBCYGCSZJJXCU-UHFFFAOYSA-N
MW241.37 g/mol
LogP3.62
Rot. Bonds6

About 2-butan-2-ylsulfanyl-1-(3-fluorophenyl)-N-methylethanamine

2-butan-2-ylsulfanyl-1-(3-fluorophenyl)-N-methylethanamine (PubChem CID 65136489) has the molecular formula C13H20FNS and a molecular weight of 241.37 g/mol. Its IUPAC name is 2-butan-2-ylsulfanyl-1-(3-fluorophenyl)-N-methylethanamine.

Molecular Properties

Compound Name2-butan-2-ylsulfanyl-1-(3-fluorophenyl)-N-methylethanamine
PubChem CID65136489
Molecular FormulaC13H20FNS
Molecular Weight241.37 g/mol
Exact Mass241.13
IUPAC Name2-butan-2-ylsulfanyl-1-(3-fluorophenyl)-N-methylethanamine
SMILESCCC(C)SCC(NC)c1cccc(F)c1
InChIInChI=1S/C13H20FNS/c1-4-10(2)16-9-13(15-3)11-6-5-7-12(14)8-11/h5-8,10,13,15H,4,9H2,1-3H3
InChIKeyDXBCYGCSZJJXCU-UHFFFAOYSA-N
XLogP3.62
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.37
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-butan-2-ylsulfanyl-N-methyl-1-phenylethanamine
CID 64613225
(1R)-1-(3-fluorophenyl)-N-methylpropan-1-amine
CID 93312415
1-(3-fluorophenyl)-2-(3-fluorophenyl)sulfanyl-N-methylethanamine
CID 66072488
1-(3-fluorophenyl)-N,3-dimethylpentan-1-amine
CID 62607548
2-butan-2-ylsulfanyl-N-methyl-1-(4-propan-2-ylphenyl)ethanamine
CID 64613834
1-(3-fluorophenyl)-N-methylheptan-1-amine
CID 62607373
2-(4-bromophenyl)sulfanyl-1-(3-fluorophenyl)-N-methylethanamine
CID 66055898
1-(3-fluorophenyl)-N-methyl-N'-propan-2-ylethane-1,2-diamine
CID 116950529
2-butan-2-ylsulfanyl-1-(3,5-difluorophenyl)-N-ethylethanamine
CID 65136205
3-(3-fluorophenyl)-N-methylpentan-2-amine
CID 114873130
N',N'-dibutyl-1-(3-fluorophenyl)-N-methylpropane-1,3-diamine
CID 63482175
1-(3-fluorophenyl)-N,N',N'-trimethylpropane-1,3-diamine
CID 62644803

Frequently Asked Questions

What is the IUPAC name of 2-butan-2-ylsulfanyl-1-(3-fluorophenyl)-N-methylethanamine?
The IUPAC name of 2-butan-2-ylsulfanyl-1-(3-fluorophenyl)-N-methylethanamine (CID 65136489) is 2-butan-2-ylsulfanyl-1-(3-fluorophenyl)-N-methylethanamine.
What is the SMILES notation for 2-butan-2-ylsulfanyl-1-(3-fluorophenyl)-N-methylethanamine?
The canonical SMILES for 2-butan-2-ylsulfanyl-1-(3-fluorophenyl)-N-methylethanamine is CCC(C)SCC(NC)c1cccc(F)c1.
What is the InChIKey of 2-butan-2-ylsulfanyl-1-(3-fluorophenyl)-N-methylethanamine?
The InChIKey is DXBCYGCSZJJXCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20FNS/c1-4-10(2)16-9-13(15-3)11-6-5-7-12(14)8-11/h5-8,10,13,15H,4,9H2,1-3H3.
What are the key properties of 2-butan-2-ylsulfanyl-1-(3-fluorophenyl)-N-methylethanamine?
2-butan-2-ylsulfanyl-1-(3-fluorophenyl)-N-methylethanamine has a molecular weight of 241.37 g/mol, XLogP of 3.62, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butan-2-ylsulfanyl-1-(3-fluorophenyl)-N-methylethanamine is sourced from PubChem (CID 65136489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).