(3S)-3-amino-3-(3-bromothiophen-2-yl)propanenitrile

C7H7BrN2S — CID 131189229

IUPAC(3S)-3-amino-3-(3-bromothiophen-2-yl)propanenitrile
SMILESN#CC[C@H](N)c1sccc1Br
InChIInChI=1S/C7H7BrN2S/c8-5-2-4-11-7(5)6(10)1-3-9/h2,4,6H,1,10H2/t6-/m0/s1
InChIKeyRUTPAXTUUKFUJX-LURJTMIESA-N
MW231.12 g/mol
LogP2.42
Rot. Bonds2

About (3S)-3-amino-3-(3-bromothiophen-2-yl)propanenitrile

(3S)-3-amino-3-(3-bromothiophen-2-yl)propanenitrile (PubChem CID 131189229) has the molecular formula C7H7BrN2S and a molecular weight of 231.12 g/mol. Its IUPAC name is (3S)-3-amino-3-(3-bromothiophen-2-yl)propanenitrile.

Molecular Properties

Compound Name(3S)-3-amino-3-(3-bromothiophen-2-yl)propanenitrile
PubChem CID131189229
Molecular FormulaC7H7BrN2S
Molecular Weight231.12 g/mol
Exact Mass229.95
IUPAC Name(3S)-3-amino-3-(3-bromothiophen-2-yl)propanenitrile
SMILESN#CC[C@H](N)c1sccc1Br
InChIInChI=1S/C7H7BrN2S/c8-5-2-4-11-7(5)6(10)1-3-9/h2,4,6H,1,10H2/t6-/m0/s1
InChIKeyRUTPAXTUUKFUJX-LURJTMIESA-N
XLogP2.42
TPSA49.81 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.12
LogP ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(3S)-3-amino-3-(3-methylthiophen-2-yl)propanenitrile;hydrochloride
CID 171259927
(1S)-1-(3-bromothiophen-2-yl)-4-methylpentan-1-amine;hydrochloride
CID 171230637
(3R)-3-amino-3-(3-bromothiophen-2-yl)propanamide
CID 115380713
(1S)-1-(3-bromothiophen-2-yl)-2-cyclopropylethanamine
CID 130739172
1-(3-bromothiophen-2-yl)-2-(2,2-difluorocyclopropyl)ethanamine
CID 164660128
1-(3-bromothiophen-2-yl)-2-methylsulfonylethanamine
CID 80534875
(1R)-1-(3-bromothiophen-2-yl)-2-methylsulfonylethanamine
CID 130055235
1-(3-bromothiophen-2-yl)tridecan-1-amine
CID 115846566
(1S)-1-(3-bromothiophen-2-yl)-2-methylpropan-1-amine
CID 131098099
(3S)-3-amino-3-[2-(hydroxymethyl)thiophen-3-yl]propanenitrile
CID 55292478
1-(3-bromothiophen-2-yl)-2-(3-methylphenyl)ethanamine
CID 63798481
1-(3-bromothiophen-2-yl)-2-naphthalen-2-ylethanamine
CID 63797585

Frequently Asked Questions

What is the IUPAC name of (3S)-3-amino-3-(3-bromothiophen-2-yl)propanenitrile?
The IUPAC name of (3S)-3-amino-3-(3-bromothiophen-2-yl)propanenitrile (CID 131189229) is (3S)-3-amino-3-(3-bromothiophen-2-yl)propanenitrile.
What is the SMILES notation for (3S)-3-amino-3-(3-bromothiophen-2-yl)propanenitrile?
The canonical SMILES for (3S)-3-amino-3-(3-bromothiophen-2-yl)propanenitrile is N#CC[C@H](N)c1sccc1Br.
What is the InChIKey of (3S)-3-amino-3-(3-bromothiophen-2-yl)propanenitrile?
The InChIKey is RUTPAXTUUKFUJX-LURJTMIESA-N. The full InChI is InChI=1S/C7H7BrN2S/c8-5-2-4-11-7(5)6(10)1-3-9/h2,4,6H,1,10H2/t6-/m0/s1.
What are the key properties of (3S)-3-amino-3-(3-bromothiophen-2-yl)propanenitrile?
(3S)-3-amino-3-(3-bromothiophen-2-yl)propanenitrile has a molecular weight of 231.12 g/mol, XLogP of 2.42, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-amino-3-(3-bromothiophen-2-yl)propanenitrile is sourced from PubChem (CID 131189229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).