(2S)-2-[(1R)-1-phenylethyl]but-3-enenitrile

C12H13N — CID 10397236

IUPAC(2S)-2-[(1R)-1-phenylethyl]but-3-enenitrile
SMILESC=C[C@H](C#N)[C@@H](C)c1ccccc1
InChIInChI=1S/C12H13N/c1-3-11(9-13)10(2)12-7-5-4-6-8-12/h3-8,10-11H,1H2,2H3/t10-,11-/m1/s1
InChIKeyDUDVXNBRFSPYFD-GHMZBOCLSA-N
MW171.24 g/mol
LogP3.12
Rot. Bonds3

About (2S)-2-[(1R)-1-phenylethyl]but-3-enenitrile

(2S)-2-[(1R)-1-phenylethyl]but-3-enenitrile (PubChem CID 10397236) has the molecular formula C12H13N and a molecular weight of 171.24 g/mol. Its IUPAC name is (2S)-2-[(1R)-1-phenylethyl]but-3-enenitrile.

Molecular Properties

Compound Name(2S)-2-[(1R)-1-phenylethyl]but-3-enenitrile
PubChem CID10397236
Molecular FormulaC12H13N
Molecular Weight171.24 g/mol
Exact Mass171.10
IUPAC Name(2S)-2-[(1R)-1-phenylethyl]but-3-enenitrile
SMILESC=C[C@H](C#N)[C@@H](C)c1ccccc1
InChIInChI=1S/C12H13N/c1-3-11(9-13)10(2)12-7-5-4-6-8-12/h3-8,10-11H,1H2,2H3/t10-,11-/m1/s1
InChIKeyDUDVXNBRFSPYFD-GHMZBOCLSA-N
XLogP3.12
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.24
LogP ≤ 53.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

(2R)-2-phenylbut-3-enenitrile
CID 92980223
2-(4-methylphenyl)-3-phenylbutanenitrile
CID 82140186
(2S,3R)-2,3-diphenylbutanedinitrile
CID 714999
ethane;[(2S)-3-phenylbutan-2-yl]benzene
CID 143602107
ethane;2-phenylpropanenitrile
CID 91366777
2-[4-(dimethylamino)phenyl]-3-phenylbutanenitrile
CID 82140216
2,4-dimethyl-3-phenylpentanedinitrile
CID 19049764
acetonitrile;cumene
CID 141203612
3-phenylpent-4-enenitrile
CID 14767512
(2R,3S)-2-phenylhex-5-en-3-ol
CID 12633863
3-(1-phenylethylamino)pent-4-enenitrile
CID 67324977
2-(1-phenylethyl)-2-prop-2-enylpropanedinitrile
CID 24973753

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(1R)-1-phenylethyl]but-3-enenitrile?
The IUPAC name of (2S)-2-[(1R)-1-phenylethyl]but-3-enenitrile (CID 10397236) is (2S)-2-[(1R)-1-phenylethyl]but-3-enenitrile.
What is the SMILES notation for (2S)-2-[(1R)-1-phenylethyl]but-3-enenitrile?
The canonical SMILES for (2S)-2-[(1R)-1-phenylethyl]but-3-enenitrile is C=C[C@H](C#N)[C@@H](C)c1ccccc1.
What is the InChIKey of (2S)-2-[(1R)-1-phenylethyl]but-3-enenitrile?
The InChIKey is DUDVXNBRFSPYFD-GHMZBOCLSA-N. The full InChI is InChI=1S/C12H13N/c1-3-11(9-13)10(2)12-7-5-4-6-8-12/h3-8,10-11H,1H2,2H3/t10-,11-/m1/s1.
What are the key properties of (2S)-2-[(1R)-1-phenylethyl]but-3-enenitrile?
(2S)-2-[(1R)-1-phenylethyl]but-3-enenitrile has a molecular weight of 171.24 g/mol, XLogP of 3.12, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(1R)-1-phenylethyl]but-3-enenitrile is sourced from PubChem (CID 10397236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).