(3S)-3-amino-3-[2-(hydroxymethyl)thiophen-3-yl]propanenitrile

C8H10N2OS — CID 55292478

IUPAC(3S)-3-amino-3-[2-(hydroxymethyl)thiophen-3-yl]propanenitrile
SMILESN#CC[C@H](N)c1ccsc1CO
InChIInChI=1S/C8H10N2OS/c9-3-1-7(10)6-2-4-12-8(6)5-11/h2,4,7,11H,1,5,10H2/t7-/m0/s1
InChIKeyNVUSQOXEBYKXFV-ZETCQYMHSA-N
MW182.25 g/mol
LogP1.15
Rot. Bonds3

About (3S)-3-amino-3-[2-(hydroxymethyl)thiophen-3-yl]propanenitrile

(3S)-3-amino-3-[2-(hydroxymethyl)thiophen-3-yl]propanenitrile (PubChem CID 55292478) has the molecular formula C8H10N2OS and a molecular weight of 182.25 g/mol. Its IUPAC name is (3S)-3-amino-3-[2-(hydroxymethyl)thiophen-3-yl]propanenitrile.

Molecular Properties

Compound Name(3S)-3-amino-3-[2-(hydroxymethyl)thiophen-3-yl]propanenitrile
PubChem CID55292478
Molecular FormulaC8H10N2OS
Molecular Weight182.25 g/mol
Exact Mass182.05
IUPAC Name(3S)-3-amino-3-[2-(hydroxymethyl)thiophen-3-yl]propanenitrile
SMILESN#CC[C@H](N)c1ccsc1CO
InChIInChI=1S/C8H10N2OS/c9-3-1-7(10)6-2-4-12-8(6)5-11/h2,4,7,11H,1,5,10H2/t7-/m0/s1
InChIKeyNVUSQOXEBYKXFV-ZETCQYMHSA-N
XLogP1.15
TPSA70.04 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.25
LogP ≤ 51.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-amino-3-[2-(hydroxymethyl)thiophen-3-yl]propanenitrile?
The IUPAC name of (3S)-3-amino-3-[2-(hydroxymethyl)thiophen-3-yl]propanenitrile (CID 55292478) is (3S)-3-amino-3-[2-(hydroxymethyl)thiophen-3-yl]propanenitrile.
What is the SMILES notation for (3S)-3-amino-3-[2-(hydroxymethyl)thiophen-3-yl]propanenitrile?
The canonical SMILES for (3S)-3-amino-3-[2-(hydroxymethyl)thiophen-3-yl]propanenitrile is N#CC[C@H](N)c1ccsc1CO.
What is the InChIKey of (3S)-3-amino-3-[2-(hydroxymethyl)thiophen-3-yl]propanenitrile?
The InChIKey is NVUSQOXEBYKXFV-ZETCQYMHSA-N. The full InChI is InChI=1S/C8H10N2OS/c9-3-1-7(10)6-2-4-12-8(6)5-11/h2,4,7,11H,1,5,10H2/t7-/m0/s1.
What are the key properties of (3S)-3-amino-3-[2-(hydroxymethyl)thiophen-3-yl]propanenitrile?
(3S)-3-amino-3-[2-(hydroxymethyl)thiophen-3-yl]propanenitrile has a molecular weight of 182.25 g/mol, XLogP of 1.15, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-amino-3-[2-(hydroxymethyl)thiophen-3-yl]propanenitrile is sourced from PubChem (CID 55292478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).