(3S)-3-amino-3-(5-ethylthiophen-2-yl)propanenitrile

C9H12N2S — CID 131198390

IUPAC(3S)-3-amino-3-(5-ethylthiophen-2-yl)propanenitrile
SMILESCCc1ccc([C@@H](N)CC#N)s1
InChIInChI=1S/C9H12N2S/c1-2-7-3-4-9(12-7)8(11)5-6-10/h3-4,8H,2,5,11H2,1H3/t8-/m0/s1
InChIKeyOONMLBIIQAQZSJ-QMMMGPOBSA-N
MW180.28 g/mol
LogP2.22
Rot. Bonds3

About (3S)-3-amino-3-(5-ethylthiophen-2-yl)propanenitrile

(3S)-3-amino-3-(5-ethylthiophen-2-yl)propanenitrile (PubChem CID 131198390) has the molecular formula C9H12N2S and a molecular weight of 180.28 g/mol. Its IUPAC name is (3S)-3-amino-3-(5-ethylthiophen-2-yl)propanenitrile.

Molecular Properties

Compound Name(3S)-3-amino-3-(5-ethylthiophen-2-yl)propanenitrile
PubChem CID131198390
Molecular FormulaC9H12N2S
Molecular Weight180.28 g/mol
Exact Mass180.07
IUPAC Name(3S)-3-amino-3-(5-ethylthiophen-2-yl)propanenitrile
SMILESCCc1ccc([C@@H](N)CC#N)s1
InChIInChI=1S/C9H12N2S/c1-2-7-3-4-9(12-7)8(11)5-6-10/h3-4,8H,2,5,11H2,1H3/t8-/m0/s1
InChIKeyOONMLBIIQAQZSJ-QMMMGPOBSA-N
XLogP2.22
TPSA49.81 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.28
LogP ≤ 52.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(3R)-3-amino-3-(5-ethylthiophen-2-yl)propanenitrile
CID 55277378
2-amino-2-(5-ethylthiophen-2-yl)ethanol
CID 62345942
(1R)-1-(5-ethylthiophen-2-yl)butan-1-amine;hydrochloride
CID 171211735
(1R)-1-(5-ethylthiophen-2-yl)-3,3-difluoropropan-1-amine
CID 171313876
(1S)-1-(5-ethylthiophen-2-yl)but-3-en-1-amine
CID 171231341
(1R)-1-(5-ethylthiophen-2-yl)-3-methylbut-3-en-1-amine
CID 171211755
1-(5-ethylthiophen-2-yl)-3-methylbut-3-en-1-amine
CID 105004261
5-(1-amino-2-cyanoethyl)thiophene-2-carboxylic acid
CID 55269530
1-(5-ethylthiophen-2-yl)-4-methylpent-4-en-1-amine
CID 105039697
(1R)-1-(5-ethylthiophen-2-yl)pentane-1,5-diamine;hydrochloride
CID 171211731
(3S)-3-amino-3-(4-ethylphenyl)propanenitrile
CID 95435347
methyl (3S)-3-amino-3-(5-ethylthiophen-2-yl)propanoate;hydrochloride
CID 171243576

Frequently Asked Questions

What is the IUPAC name of (3S)-3-amino-3-(5-ethylthiophen-2-yl)propanenitrile?
The IUPAC name of (3S)-3-amino-3-(5-ethylthiophen-2-yl)propanenitrile (CID 131198390) is (3S)-3-amino-3-(5-ethylthiophen-2-yl)propanenitrile.
What is the SMILES notation for (3S)-3-amino-3-(5-ethylthiophen-2-yl)propanenitrile?
The canonical SMILES for (3S)-3-amino-3-(5-ethylthiophen-2-yl)propanenitrile is CCc1ccc([C@@H](N)CC#N)s1.
What is the InChIKey of (3S)-3-amino-3-(5-ethylthiophen-2-yl)propanenitrile?
The InChIKey is OONMLBIIQAQZSJ-QMMMGPOBSA-N. The full InChI is InChI=1S/C9H12N2S/c1-2-7-3-4-9(12-7)8(11)5-6-10/h3-4,8H,2,5,11H2,1H3/t8-/m0/s1.
What are the key properties of (3S)-3-amino-3-(5-ethylthiophen-2-yl)propanenitrile?
(3S)-3-amino-3-(5-ethylthiophen-2-yl)propanenitrile has a molecular weight of 180.28 g/mol, XLogP of 2.22, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-amino-3-(5-ethylthiophen-2-yl)propanenitrile is sourced from PubChem (CID 131198390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).