(1S)-1-(5-bromofuran-2-yl)-N-[(4-methylsulfanyloxan-4-yl)methyl]ethanamine

C13H20BrNO2S — CID 99837811

IUPAC(1S)-1-(5-bromofuran-2-yl)-N-[(4-methylsulfanyloxan-4-yl)methyl]ethanamine
SMILESCSC1(CN[C@@H](C)c2ccc(Br)o2)CCOCC1
InChIInChI=1S/C13H20BrNO2S/c1-10(11-3-4-12(14)17-11)15-9-13(18-2)5-7-16-8-6-13/h3-4,10,15H,5-9H2,1-2H3/t10-/m0/s1
InChIKeyKOAGPSLQSJEXFG-JTQLQIEISA-N
MW334.28 g/mol
LogP3.60
Rot. Bonds5

About (1S)-1-(5-bromofuran-2-yl)-N-[(4-methylsulfanyloxan-4-yl)methyl]ethanamine

(1S)-1-(5-bromofuran-2-yl)-N-[(4-methylsulfanyloxan-4-yl)methyl]ethanamine (PubChem CID 99837811) has the molecular formula C13H20BrNO2S and a molecular weight of 334.28 g/mol. Its IUPAC name is (1S)-1-(5-bromofuran-2-yl)-N-[(4-methylsulfanyloxan-4-yl)methyl]ethanamine.

Molecular Properties

Compound Name(1S)-1-(5-bromofuran-2-yl)-N-[(4-methylsulfanyloxan-4-yl)methyl]ethanamine
PubChem CID99837811
Molecular FormulaC13H20BrNO2S
Molecular Weight334.28 g/mol
Exact Mass333.04
IUPAC Name(1S)-1-(5-bromofuran-2-yl)-N-[(4-methylsulfanyloxan-4-yl)methyl]ethanamine
SMILESCSC1(CN[C@@H](C)c2ccc(Br)o2)CCOCC1
InChIInChI=1S/C13H20BrNO2S/c1-10(11-3-4-12(14)17-11)15-9-13(18-2)5-7-16-8-6-13/h3-4,10,15H,5-9H2,1-2H3/t10-/m0/s1
InChIKeyKOAGPSLQSJEXFG-JTQLQIEISA-N
XLogP3.60
TPSA34.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.28
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-[[1-(5-bromofuran-2-yl)ethylamino]methyl]-2-methyloxolan-3-ol
CID 107270892
1-[[1-(5-bromofuran-2-yl)ethylamino]methyl]cycloheptan-1-ol
CID 104653064
N-[(4-methylsulfanyloxan-4-yl)methyl]pentan-3-amine
CID 115892015
N-[1-(5-bromofuran-2-yl)ethyl]-2-methyl-2-morpholin-4-ylpropan-1-amine
CID 104652116
N-[1-(5-bromofuran-2-yl)ethyl]-2-methylprop-2-en-1-amine
CID 114615383
N-[(4-methylsulfanyloxan-4-yl)methyl]hexan-2-amine
CID 115892010
N-[1-(5-bromofuran-2-yl)ethyl]-2,2,2-trifluoroethanamine
CID 104651972
4-[[1-(5-bromofuran-2-yl)ethylamino]methyl]phenol
CID 114331426
3-[1-(5-bromofuran-2-yl)ethylamino]-N-propan-2-ylpropanamide
CID 104653257
1-(2,5-dimethylfuran-3-yl)-N-[(1-methylsulfanylcyclopropyl)methyl]ethanamine
CID 107270073
5-[[1-(5-bromofuran-2-yl)ethylamino]methyl]pyrrolidin-2-one
CID 104653034
N-[(1-methylsulfanylcyclobutyl)methyl]-1-pyridin-4-ylethanamine
CID 107266129

Frequently Asked Questions

What is the IUPAC name of (1S)-1-(5-bromofuran-2-yl)-N-[(4-methylsulfanyloxan-4-yl)methyl]ethanamine?
The IUPAC name of (1S)-1-(5-bromofuran-2-yl)-N-[(4-methylsulfanyloxan-4-yl)methyl]ethanamine (CID 99837811) is (1S)-1-(5-bromofuran-2-yl)-N-[(4-methylsulfanyloxan-4-yl)methyl]ethanamine.
What is the SMILES notation for (1S)-1-(5-bromofuran-2-yl)-N-[(4-methylsulfanyloxan-4-yl)methyl]ethanamine?
The canonical SMILES for (1S)-1-(5-bromofuran-2-yl)-N-[(4-methylsulfanyloxan-4-yl)methyl]ethanamine is CSC1(CN[C@@H](C)c2ccc(Br)o2)CCOCC1.
What is the InChIKey of (1S)-1-(5-bromofuran-2-yl)-N-[(4-methylsulfanyloxan-4-yl)methyl]ethanamine?
The InChIKey is KOAGPSLQSJEXFG-JTQLQIEISA-N. The full InChI is InChI=1S/C13H20BrNO2S/c1-10(11-3-4-12(14)17-11)15-9-13(18-2)5-7-16-8-6-13/h3-4,10,15H,5-9H2,1-2H3/t10-/m0/s1.
What are the key properties of (1S)-1-(5-bromofuran-2-yl)-N-[(4-methylsulfanyloxan-4-yl)methyl]ethanamine?
(1S)-1-(5-bromofuran-2-yl)-N-[(4-methylsulfanyloxan-4-yl)methyl]ethanamine has a molecular weight of 334.28 g/mol, XLogP of 3.60, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-(5-bromofuran-2-yl)-N-[(4-methylsulfanyloxan-4-yl)methyl]ethanamine is sourced from PubChem (CID 99837811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).