3-[(E)-3-[2-(methylsulfanylmethyl)pyrrolidin-1-yl]-3-oxoprop-1-enyl]benzonitrile

C16H18N2OS — CID 166227116

IUPAC3-[(E)-3-[2-(methylsulfanylmethyl)pyrrolidin-1-yl]-3-oxoprop-1-enyl]benzonitrile
SMILESCSCC1CCCN1C(=O)/C=C/c1cccc(C#N)c1
InChIInChI=1S/C16H18N2OS/c1-20-12-15-6-3-9-18(15)16(19)8-7-13-4-2-5-14(10-13)11-17/h2,4-5,7-8,10,15H,3,6,9,12H2,1H3/b8-7+
InChIKeyGFKSFVXVMNSURG-BQYQJAHWSA-N
MW286.40 g/mol
LogP2.93
Rot. Bonds4

About 3-[(E)-3-[2-(methylsulfanylmethyl)pyrrolidin-1-yl]-3-oxoprop-1-enyl]benzonitrile

3-[(E)-3-[2-(methylsulfanylmethyl)pyrrolidin-1-yl]-3-oxoprop-1-enyl]benzonitrile (PubChem CID 166227116) has the molecular formula C16H18N2OS and a molecular weight of 286.40 g/mol. Its IUPAC name is 3-[(E)-3-[2-(methylsulfanylmethyl)pyrrolidin-1-yl]-3-oxoprop-1-enyl]benzonitrile.

Molecular Properties

Compound Name3-[(E)-3-[2-(methylsulfanylmethyl)pyrrolidin-1-yl]-3-oxoprop-1-enyl]benzonitrile
PubChem CID166227116
Molecular FormulaC16H18N2OS
Molecular Weight286.40 g/mol
Exact Mass286.11
IUPAC Name3-[(E)-3-[2-(methylsulfanylmethyl)pyrrolidin-1-yl]-3-oxoprop-1-enyl]benzonitrile
SMILESCSCC1CCCN1C(=O)/C=C/c1cccc(C#N)c1
InChIInChI=1S/C16H18N2OS/c1-20-12-15-6-3-9-18(15)16(19)8-7-13-4-2-5-14(10-13)11-17/h2,4-5,7-8,10,15H,3,6,9,12H2,1H3/b8-7+
InChIKeyGFKSFVXVMNSURG-BQYQJAHWSA-N
XLogP2.93
TPSA44.10 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.40
LogP ≤ 52.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

1-[(E)-3-(3-cyanophenyl)prop-2-enoyl]pyrrolidine-2-carboxamide
CID 166204501
3-[(E)-3-(2,3-dimethylpyrrolidin-1-yl)-3-oxoprop-1-enyl]benzonitrile
CID 166223257
1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-3-(3-methylphenyl)prop-2-en-1-one
CID 79029144
3-[3-(3-hydroxypiperidin-1-yl)-3-oxoprop-1-enyl]benzonitrile
CID 74875632
(E)-3-(3-aminophenyl)-1-(2-ethylpyrrolidin-1-yl)prop-2-en-1-one
CID 113290869
2-[1-[3-(4-cyanophenyl)prop-2-enoyl]pyrrolidin-2-yl]acetic acid
CID 61371083
1-[2-(3-hydroxypropyl)pyrrolidin-1-yl]-3-(3-methylphenyl)prop-2-en-1-one
CID 76944034
3-(3-oxobut-1-enyl)benzonitrile
CID 54320698
[1-[(E)-3-(3-cyanophenyl)prop-2-enoyl]piperidin-4-yl] 2-methylprop-2-enoate
CID 22077720
[1-[(E)-3-(3-cyanophenyl)prop-2-enoyl]piperidin-4-yl] prop-2-enoate
CID 70287832
2-(3-ethylsulfonylphenyl)-1-[2-(methylsulfanylmethyl)pyrrolidin-1-yl]ethanone
CID 146089422
(E)-1-(2-ethylpiperidin-1-yl)-3-[3-(trifluoromethyl)phenyl]prop-2-en-1-one
CID 134028254

Frequently Asked Questions

What is the IUPAC name of 3-[(E)-3-[2-(methylsulfanylmethyl)pyrrolidin-1-yl]-3-oxoprop-1-enyl]benzonitrile?
The IUPAC name of 3-[(E)-3-[2-(methylsulfanylmethyl)pyrrolidin-1-yl]-3-oxoprop-1-enyl]benzonitrile (CID 166227116) is 3-[(E)-3-[2-(methylsulfanylmethyl)pyrrolidin-1-yl]-3-oxoprop-1-enyl]benzonitrile.
What is the SMILES notation for 3-[(E)-3-[2-(methylsulfanylmethyl)pyrrolidin-1-yl]-3-oxoprop-1-enyl]benzonitrile?
The canonical SMILES for 3-[(E)-3-[2-(methylsulfanylmethyl)pyrrolidin-1-yl]-3-oxoprop-1-enyl]benzonitrile is CSCC1CCCN1C(=O)/C=C/c1cccc(C#N)c1.
What is the InChIKey of 3-[(E)-3-[2-(methylsulfanylmethyl)pyrrolidin-1-yl]-3-oxoprop-1-enyl]benzonitrile?
The InChIKey is GFKSFVXVMNSURG-BQYQJAHWSA-N. The full InChI is InChI=1S/C16H18N2OS/c1-20-12-15-6-3-9-18(15)16(19)8-7-13-4-2-5-14(10-13)11-17/h2,4-5,7-8,10,15H,3,6,9,12H2,1H3/b8-7+.
What are the key properties of 3-[(E)-3-[2-(methylsulfanylmethyl)pyrrolidin-1-yl]-3-oxoprop-1-enyl]benzonitrile?
3-[(E)-3-[2-(methylsulfanylmethyl)pyrrolidin-1-yl]-3-oxoprop-1-enyl]benzonitrile has a molecular weight of 286.40 g/mol, XLogP of 2.93, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(E)-3-[2-(methylsulfanylmethyl)pyrrolidin-1-yl]-3-oxoprop-1-enyl]benzonitrile is sourced from PubChem (CID 166227116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).