5-[(2S)-2-amino-4-methylsulfanylbutanoyl]-2-fluorobenzonitrile

C12H13FN2OS — CID 150778836

IUPAC5-[(2S)-2-amino-4-methylsulfanylbutanoyl]-2-fluorobenzonitrile
SMILESCSCC[C@H](N)C(=O)c1ccc(F)c(C#N)c1
InChIInChI=1S/C12H13FN2OS/c1-17-5-4-11(15)12(16)8-2-3-10(13)9(6-8)7-14/h2-3,6,11H,4-5,15H2,1H3/t11-/m0/s1
InChIKeyKBLAIGYISWOQHJ-NSHDSACASA-N
MW252.31 g/mol
LogP1.96
Rot. Bonds5

About 5-[(2S)-2-amino-4-methylsulfanylbutanoyl]-2-fluorobenzonitrile

5-[(2S)-2-amino-4-methylsulfanylbutanoyl]-2-fluorobenzonitrile (PubChem CID 150778836) has the molecular formula C12H13FN2OS and a molecular weight of 252.31 g/mol. Its IUPAC name is 5-[(2S)-2-amino-4-methylsulfanylbutanoyl]-2-fluorobenzonitrile.

Molecular Properties

Compound Name5-[(2S)-2-amino-4-methylsulfanylbutanoyl]-2-fluorobenzonitrile
PubChem CID150778836
Molecular FormulaC12H13FN2OS
Molecular Weight252.31 g/mol
Exact Mass252.07
IUPAC Name5-[(2S)-2-amino-4-methylsulfanylbutanoyl]-2-fluorobenzonitrile
SMILESCSCC[C@H](N)C(=O)c1ccc(F)c(C#N)c1
InChIInChI=1S/C12H13FN2OS/c1-17-5-4-11(15)12(16)8-2-3-10(13)9(6-8)7-14/h2-3,6,11H,4-5,15H2,1H3/t11-/m0/s1
InChIKeyKBLAIGYISWOQHJ-NSHDSACASA-N
XLogP1.96
TPSA66.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.31
LogP ≤ 51.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-2-amino-N-(2-cyano-4-fluorophenyl)-4-methylsulfanylbutanamide
CID 104908920
4-(3-cyano-4-fluorophenyl)-3-methyl-4-oxobutanoic acid
CID 107936552
3-cyano-4-fluorobenzamide
CID 68505906
2-[(3-cyano-4-fluorophenyl)sulfonylamino]-4-methylsulfanylbutanoic acid
CID 63287865
3-cyano-4-fluorobenzohydrazide
CID 59234832
2-fluoro-5-[(4-methylsulfanylbutan-2-ylamino)methyl]benzonitrile
CID 107880447
5-(1-amino-2-oxopropyl)-2-fluorobenzonitrile
CID 55296121
(2S)-2-amino-N-(2-cyano-3-fluorophenyl)-4-methylsulfanylbutanamide
CID 61154404
(2S)-2-amino-N-(4-chloro-3-cyanophenyl)-4-methylsulfanylbutanamide
CID 61179812
5-(3-cyanobutanoyl)-2-fluorobenzonitrile
CID 107936487
5-(2-chloro-2-phenylacetyl)-2-fluorobenzonitrile
CID 146010108
bis(chromium(3+));bis(3-cyano-4-fluorobenzoic acid);tris(oxygen(2-))
CID 173117282

Frequently Asked Questions

What is the IUPAC name of 5-[(2S)-2-amino-4-methylsulfanylbutanoyl]-2-fluorobenzonitrile?
The IUPAC name of 5-[(2S)-2-amino-4-methylsulfanylbutanoyl]-2-fluorobenzonitrile (CID 150778836) is 5-[(2S)-2-amino-4-methylsulfanylbutanoyl]-2-fluorobenzonitrile.
What is the SMILES notation for 5-[(2S)-2-amino-4-methylsulfanylbutanoyl]-2-fluorobenzonitrile?
The canonical SMILES for 5-[(2S)-2-amino-4-methylsulfanylbutanoyl]-2-fluorobenzonitrile is CSCC[C@H](N)C(=O)c1ccc(F)c(C#N)c1.
What is the InChIKey of 5-[(2S)-2-amino-4-methylsulfanylbutanoyl]-2-fluorobenzonitrile?
The InChIKey is KBLAIGYISWOQHJ-NSHDSACASA-N. The full InChI is InChI=1S/C12H13FN2OS/c1-17-5-4-11(15)12(16)8-2-3-10(13)9(6-8)7-14/h2-3,6,11H,4-5,15H2,1H3/t11-/m0/s1.
What are the key properties of 5-[(2S)-2-amino-4-methylsulfanylbutanoyl]-2-fluorobenzonitrile?
5-[(2S)-2-amino-4-methylsulfanylbutanoyl]-2-fluorobenzonitrile has a molecular weight of 252.31 g/mol, XLogP of 1.96, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2S)-2-amino-4-methylsulfanylbutanoyl]-2-fluorobenzonitrile is sourced from PubChem (CID 150778836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).