(2S)-2-amino-2-(5-nitrothiophen-3-yl)acetonitrile

C6H5N3O2S — CID 131128756

IUPAC(2S)-2-amino-2-(5-nitrothiophen-3-yl)acetonitrile
SMILESN#C[C@@H](N)c1csc([N+](=O)[O-])c1
InChIInChI=1S/C6H5N3O2S/c7-2-5(8)4-1-6(9(10)11)12-3-4/h1,3,5H,8H2/t5-/m1/s1
InChIKeyPGNIJPPLSOEACS-RXMQYKEDSA-N
MW183.19 g/mol
LogP1.18
Rot. Bonds2

About (2S)-2-amino-2-(5-nitrothiophen-3-yl)acetonitrile

(2S)-2-amino-2-(5-nitrothiophen-3-yl)acetonitrile (PubChem CID 131128756) has the molecular formula C6H5N3O2S and a molecular weight of 183.19 g/mol. Its IUPAC name is (2S)-2-amino-2-(5-nitrothiophen-3-yl)acetonitrile.

Molecular Properties

Compound Name(2S)-2-amino-2-(5-nitrothiophen-3-yl)acetonitrile
PubChem CID131128756
Molecular FormulaC6H5N3O2S
Molecular Weight183.19 g/mol
Exact Mass183.01
IUPAC Name(2S)-2-amino-2-(5-nitrothiophen-3-yl)acetonitrile
SMILESN#C[C@@H](N)c1csc([N+](=O)[O-])c1
InChIInChI=1S/C6H5N3O2S/c7-2-5(8)4-1-6(9(10)11)12-3-4/h1,3,5H,8H2/t5-/m1/s1
InChIKeyPGNIJPPLSOEACS-RXMQYKEDSA-N
XLogP1.18
TPSA92.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.19
LogP ≤ 51.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(3R)-3-amino-3-(5-nitrothiophen-3-yl)propanenitrile
CID 130987742
(1S)-2,2-dimethyl-1-(5-nitrothiophen-3-yl)propan-1-amine
CID 131101321
(R)-cyclopropyl-(5-nitrothiophen-3-yl)methanamine
CID 131198377
(1S)-3-fluoro-1-(5-nitrothiophen-3-yl)propan-1-amine
CID 171236331
(3S)-3-amino-3-(5-nitrothiophen-3-yl)propan-1-ol
CID 171236353
(1R)-1-(5-nitrothiophen-3-yl)hexan-1-amine;hydrochloride
CID 171216686
(3R)-3-amino-3-(5-nitrothiophen-3-yl)propan-1-ol;hydrochloride
CID 171216718
(2R)-2-amino-2-(4-nitrophenyl)acetonitrile
CID 130739623
(1R)-1-(5-nitrothiophen-3-yl)but-3-en-1-amine;hydrochloride
CID 171216682
(S)-(5-nitrothiophen-3-yl)-thiophen-3-ylmethanamine;hydrochloride
CID 171236339
(1R)-4,4,4-trifluoro-1-(5-nitrothiophen-3-yl)butan-1-amine;hydrochloride
CID 171216694
(3R)-3-(5-nitrothiophen-3-yl)-3-piperazin-1-ylpropanenitrile
CID 171307208

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-2-(5-nitrothiophen-3-yl)acetonitrile?
The IUPAC name of (2S)-2-amino-2-(5-nitrothiophen-3-yl)acetonitrile (CID 131128756) is (2S)-2-amino-2-(5-nitrothiophen-3-yl)acetonitrile.
What is the SMILES notation for (2S)-2-amino-2-(5-nitrothiophen-3-yl)acetonitrile?
The canonical SMILES for (2S)-2-amino-2-(5-nitrothiophen-3-yl)acetonitrile is N#C[C@@H](N)c1csc([N+](=O)[O-])c1.
What is the InChIKey of (2S)-2-amino-2-(5-nitrothiophen-3-yl)acetonitrile?
The InChIKey is PGNIJPPLSOEACS-RXMQYKEDSA-N. The full InChI is InChI=1S/C6H5N3O2S/c7-2-5(8)4-1-6(9(10)11)12-3-4/h1,3,5H,8H2/t5-/m1/s1.
What are the key properties of (2S)-2-amino-2-(5-nitrothiophen-3-yl)acetonitrile?
(2S)-2-amino-2-(5-nitrothiophen-3-yl)acetonitrile has a molecular weight of 183.19 g/mol, XLogP of 1.18, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-2-(5-nitrothiophen-3-yl)acetonitrile is sourced from PubChem (CID 131128756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).