1-ethylsulfanyl-N-[(2-fluorophenyl)methyl]propan-2-amine

C12H18FNS — CID 115660784

IUPAC1-ethylsulfanyl-N-[(2-fluorophenyl)methyl]propan-2-amine
SMILESCCSCC(C)NCc1ccccc1F
InChIInChI=1S/C12H18FNS/c1-3-15-9-10(2)14-8-11-6-4-5-7-12(11)13/h4-7,10,14H,3,8-9H2,1-2H3
InChIKeyHEWVXBCGKILWQY-UHFFFAOYSA-N
MW227.35 g/mol
LogP3.06
Rot. Bonds6

About 1-ethylsulfanyl-N-[(2-fluorophenyl)methyl]propan-2-amine

1-ethylsulfanyl-N-[(2-fluorophenyl)methyl]propan-2-amine (PubChem CID 115660784) has the molecular formula C12H18FNS and a molecular weight of 227.35 g/mol. Its IUPAC name is 1-ethylsulfanyl-N-[(2-fluorophenyl)methyl]propan-2-amine.

Molecular Properties

Compound Name1-ethylsulfanyl-N-[(2-fluorophenyl)methyl]propan-2-amine
PubChem CID115660784
Molecular FormulaC12H18FNS
Molecular Weight227.35 g/mol
Exact Mass227.11
IUPAC Name1-ethylsulfanyl-N-[(2-fluorophenyl)methyl]propan-2-amine
SMILESCCSCC(C)NCc1ccccc1F
InChIInChI=1S/C12H18FNS/c1-3-15-9-10(2)14-8-11-6-4-5-7-12(11)13/h4-7,10,14H,3,8-9H2,1-2H3
InChIKeyHEWVXBCGKILWQY-UHFFFAOYSA-N
XLogP3.06
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.35
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-bromo-N-[(2-fluorophenyl)methyl]propan-2-amine
CID 107859641
N-[(2,3-difluorophenyl)methyl]-1-methylsulfanylpropan-2-amine
CID 115639847
1-(4-bromophenyl)-N-[(2-fluorophenyl)methyl]propan-2-amine
CID 43696028
1-ethylsulfanyl-N-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]propan-2-amine
CID 115907759
1-ethylsulfanyl-3-(2-fluorophenyl)propan-2-ol
CID 65130556
N-[(2-fluorophenyl)methyl]but-3-en-2-amine
CID 115691124
N-(1-ethylsulfanylpropan-2-yl)-2-fluorobenzamide
CID 115662245
1-ethylsulfanyl-N-[(2,3,4-trimethoxyphenyl)methyl]propan-2-amine
CID 115660743
1-ethylsulfanyl-N-[(3-methylphenyl)methyl]propan-2-amine
CID 115660780
1-(2-fluorophenyl)-N-[(6-methyl-2-pyridinyl)methyl]propan-2-amine
CID 114829687
4-ethylsulfanyl-N-[[2-(trifluoromethyl)phenyl]methyl]butan-2-amine
CID 115907731
2-[[1-(2-chlorophenyl)propan-2-ylamino]methyl]-6-fluorophenol
CID 115951107

Frequently Asked Questions

What is the IUPAC name of 1-ethylsulfanyl-N-[(2-fluorophenyl)methyl]propan-2-amine?
The IUPAC name of 1-ethylsulfanyl-N-[(2-fluorophenyl)methyl]propan-2-amine (CID 115660784) is 1-ethylsulfanyl-N-[(2-fluorophenyl)methyl]propan-2-amine.
What is the SMILES notation for 1-ethylsulfanyl-N-[(2-fluorophenyl)methyl]propan-2-amine?
The canonical SMILES for 1-ethylsulfanyl-N-[(2-fluorophenyl)methyl]propan-2-amine is CCSCC(C)NCc1ccccc1F.
What is the InChIKey of 1-ethylsulfanyl-N-[(2-fluorophenyl)methyl]propan-2-amine?
The InChIKey is HEWVXBCGKILWQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18FNS/c1-3-15-9-10(2)14-8-11-6-4-5-7-12(11)13/h4-7,10,14H,3,8-9H2,1-2H3.
What are the key properties of 1-ethylsulfanyl-N-[(2-fluorophenyl)methyl]propan-2-amine?
1-ethylsulfanyl-N-[(2-fluorophenyl)methyl]propan-2-amine has a molecular weight of 227.35 g/mol, XLogP of 3.06, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethylsulfanyl-N-[(2-fluorophenyl)methyl]propan-2-amine is sourced from PubChem (CID 115660784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).