3-(4-methylsulfanylphenyl)-3-oxopropanenitrile

C10H9NOS — CID 79214701

IUPAC3-(4-methylsulfanylphenyl)-3-oxopropanenitrile
SMILESCSc1ccc(C(=O)CC#N)cc1
InChIInChI=1S/C10H9NOS/c1-13-9-4-2-8(3-5-9)10(12)6-7-11/h2-5H,6H2,1H3
InChIKeyXPEZAVOWNYUZGL-UHFFFAOYSA-N
MW191.25 g/mol
LogP2.50
Rot. Bonds3

About 3-(4-methylsulfanylphenyl)-3-oxopropanenitrile

3-(4-methylsulfanylphenyl)-3-oxopropanenitrile (PubChem CID 79214701) has the molecular formula C10H9NOS and a molecular weight of 191.25 g/mol. Its IUPAC name is 3-(4-methylsulfanylphenyl)-3-oxopropanenitrile.

Molecular Properties

Compound Name3-(4-methylsulfanylphenyl)-3-oxopropanenitrile
PubChem CID79214701
Molecular FormulaC10H9NOS
Molecular Weight191.25 g/mol
Exact Mass191.04
IUPAC Name3-(4-methylsulfanylphenyl)-3-oxopropanenitrile
SMILESCSc1ccc(C(=O)CC#N)cc1
InChIInChI=1S/C10H9NOS/c1-13-9-4-2-8(3-5-9)10(12)6-7-11/h2-5H,6H2,1H3
InChIKeyXPEZAVOWNYUZGL-UHFFFAOYSA-N
XLogP2.50
TPSA40.86 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.25
LogP ≤ 52.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1,9-bis(4-methylsulfanylphenyl)nonane-1,9-dione
CID 18183648
3-[4-(2,2-dimethoxyethylsulfanyl)phenyl]-3-oxopropanenitrile
CID 154218740
2-cyano-N-methyl-N-(4-methylsulfanylphenyl)acetamide
CID 115173017
3-[4-(methylamino)phenyl]-3-oxopropanenitrile
CID 156767557
CID 88763605
CID 88763605
4-hydroxy-1-(4-methylsulfanylphenyl)butan-1-one
CID 86219757
3,3,3-trifluoro-1-(4-methylsulfanylphenyl)propan-1-one
CID 18183658
2-cyano-N-[1-(4-methylsulfanylphenyl)ethyl]acetamide
CID 14883609
3-amino-3-methyl-1-(4-methylsulfanylphenyl)butan-1-one
CID 116915756
2-(4-ethylphenyl)-1-(4-methylsulfanylphenyl)ethanone
CID 114963469
5-(4-methylsulfanylphenyl)-5-oxopentanoate
CID 7009060
1-(4-methylsulfanylphenyl)-2-phenylsulfanylethanone
CID 43413317

Frequently Asked Questions

What is the IUPAC name of 3-(4-methylsulfanylphenyl)-3-oxopropanenitrile?
The IUPAC name of 3-(4-methylsulfanylphenyl)-3-oxopropanenitrile (CID 79214701) is 3-(4-methylsulfanylphenyl)-3-oxopropanenitrile.
What is the SMILES notation for 3-(4-methylsulfanylphenyl)-3-oxopropanenitrile?
The canonical SMILES for 3-(4-methylsulfanylphenyl)-3-oxopropanenitrile is CSc1ccc(C(=O)CC#N)cc1.
What is the InChIKey of 3-(4-methylsulfanylphenyl)-3-oxopropanenitrile?
The InChIKey is XPEZAVOWNYUZGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9NOS/c1-13-9-4-2-8(3-5-9)10(12)6-7-11/h2-5H,6H2,1H3.
What are the key properties of 3-(4-methylsulfanylphenyl)-3-oxopropanenitrile?
3-(4-methylsulfanylphenyl)-3-oxopropanenitrile has a molecular weight of 191.25 g/mol, XLogP of 2.50, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methylsulfanylphenyl)-3-oxopropanenitrile is sourced from PubChem (CID 79214701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).