3-[4-(2,2-dimethoxyethylsulfanyl)phenyl]-3-oxopropanenitrile

C13H15NO3S — CID 154218740

IUPAC3-[4-(2,2-dimethoxyethylsulfanyl)phenyl]-3-oxopropanenitrile
SMILESCOC(CSc1ccc(C(=O)CC#N)cc1)OC
InChIInChI=1S/C13H15NO3S/c1-16-13(17-2)9-18-11-5-3-10(4-6-11)12(15)7-8-14/h3-6,13H,7,9H2,1-2H3
InChIKeyPTVXCFMXECXMIZ-UHFFFAOYSA-N
MW265.33 g/mol
LogP2.49
Rot. Bonds7

About 3-[4-(2,2-dimethoxyethylsulfanyl)phenyl]-3-oxopropanenitrile

3-[4-(2,2-dimethoxyethylsulfanyl)phenyl]-3-oxopropanenitrile (PubChem CID 154218740) has the molecular formula C13H15NO3S and a molecular weight of 265.33 g/mol. Its IUPAC name is 3-[4-(2,2-dimethoxyethylsulfanyl)phenyl]-3-oxopropanenitrile.

Molecular Properties

Compound Name3-[4-(2,2-dimethoxyethylsulfanyl)phenyl]-3-oxopropanenitrile
PubChem CID154218740
Molecular FormulaC13H15NO3S
Molecular Weight265.33 g/mol
Exact Mass265.08
IUPAC Name3-[4-(2,2-dimethoxyethylsulfanyl)phenyl]-3-oxopropanenitrile
SMILESCOC(CSc1ccc(C(=O)CC#N)cc1)OC
InChIInChI=1S/C13H15NO3S/c1-16-13(17-2)9-18-11-5-3-10(4-6-11)12(15)7-8-14/h3-6,13H,7,9H2,1-2H3
InChIKeyPTVXCFMXECXMIZ-UHFFFAOYSA-N
XLogP2.49
TPSA59.32 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.33
LogP ≤ 52.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

1-[4-(2,2-dimethoxyethylsulfanyl)phenyl]-2-methylpropan-1-one
CID 82164928
3-(4-methylsulfanylphenyl)-3-oxopropanenitrile
CID 79214701
1-(2,2-dimethoxyethylsulfanyl)-4-ethylbenzene
CID 67157111
4-(2,2-diethoxyethylsulfanyl)benzoic acid
CID 80503201
methyl 6-(2-cyanoacetyl)naphthalene-2-carboxylate
CID 146356427
3-[4-(methylamino)phenyl]-3-oxopropanenitrile
CID 156767557
CID 88763605
CID 88763605
methyl 2-chloro-4-(2,2-dimethoxyethylsulfanyl)benzoate
CID 22666465
3-[4-(2-cyanoacetyl)phenyl]-2,3-dihydroxypropanoic acid
CID 170824657
S-[4-[4-(2-cyanoacetyl)phenyl]-3,4-dihydroxybutyl] ethanethioate
CID 171876584
4-(2-methylpropylsulfanyl)benzoic acid
CID 16793794
2-fluoro-1-[4-(methoxymethylsulfanyl)phenyl]ethanone
CID 15043870

Frequently Asked Questions

What is the IUPAC name of 3-[4-(2,2-dimethoxyethylsulfanyl)phenyl]-3-oxopropanenitrile?
The IUPAC name of 3-[4-(2,2-dimethoxyethylsulfanyl)phenyl]-3-oxopropanenitrile (CID 154218740) is 3-[4-(2,2-dimethoxyethylsulfanyl)phenyl]-3-oxopropanenitrile.
What is the SMILES notation for 3-[4-(2,2-dimethoxyethylsulfanyl)phenyl]-3-oxopropanenitrile?
The canonical SMILES for 3-[4-(2,2-dimethoxyethylsulfanyl)phenyl]-3-oxopropanenitrile is COC(CSc1ccc(C(=O)CC#N)cc1)OC.
What is the InChIKey of 3-[4-(2,2-dimethoxyethylsulfanyl)phenyl]-3-oxopropanenitrile?
The InChIKey is PTVXCFMXECXMIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO3S/c1-16-13(17-2)9-18-11-5-3-10(4-6-11)12(15)7-8-14/h3-6,13H,7,9H2,1-2H3.
What are the key properties of 3-[4-(2,2-dimethoxyethylsulfanyl)phenyl]-3-oxopropanenitrile?
3-[4-(2,2-dimethoxyethylsulfanyl)phenyl]-3-oxopropanenitrile has a molecular weight of 265.33 g/mol, XLogP of 2.49, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(2,2-dimethoxyethylsulfanyl)phenyl]-3-oxopropanenitrile is sourced from PubChem (CID 154218740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).