3-(3-oxobutan-2-ylsulfanylmethyl)benzonitrile

C12H13NOS — CID 82178335

IUPAC3-(3-oxobutan-2-ylsulfanylmethyl)benzonitrile
SMILESCC(=O)C(C)SCc1cccc(C#N)c1
InChIInChI=1S/C12H13NOS/c1-9(14)10(2)15-8-12-5-3-4-11(6-12)7-13/h3-6,10H,8H2,1-2H3
InChIKeyWWWSGFWLQYFKEO-UHFFFAOYSA-N
MW219.31 g/mol
LogP2.77
Rot. Bonds4

About 3-(3-oxobutan-2-ylsulfanylmethyl)benzonitrile

3-(3-oxobutan-2-ylsulfanylmethyl)benzonitrile (PubChem CID 82178335) has the molecular formula C12H13NOS and a molecular weight of 219.31 g/mol. Its IUPAC name is 3-(3-oxobutan-2-ylsulfanylmethyl)benzonitrile.

Molecular Properties

Compound Name3-(3-oxobutan-2-ylsulfanylmethyl)benzonitrile
PubChem CID82178335
Molecular FormulaC12H13NOS
Molecular Weight219.31 g/mol
Exact Mass219.07
IUPAC Name3-(3-oxobutan-2-ylsulfanylmethyl)benzonitrile
SMILESCC(=O)C(C)SCc1cccc(C#N)c1
InChIInChI=1S/C12H13NOS/c1-9(14)10(2)15-8-12-5-3-4-11(6-12)7-13/h3-6,10H,8H2,1-2H3
InChIKeyWWWSGFWLQYFKEO-UHFFFAOYSA-N
XLogP2.77
TPSA40.86 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.31
LogP ≤ 52.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

3-(3-methylbutylsulfanylmethyl)benzonitrile
CID 82178223
(2R)-2-acetamido-3-[(3-cyanophenyl)methylsulfanyl]propanoic acid
CID 107774427
N-[(2R)-butan-2-yl]-2-[(3-cyanophenyl)methylsulfanyl]acetamide
CID 8964705
3-(disulfanylmethyl)benzonitrile
CID 129166878
3-(2-methylpropyl)benzonitrile
CID 19024755
3-[(4-propan-2-ylphenyl)methylsulfanylmethyl]benzonitrile
CID 82178012
3-[[3-(1-hydroxyethyl)phenyl]sulfanylmethyl]benzonitrile
CID 64665540
2-[(3-cyanophenyl)methylsulfanyl]-N-phenyl-N-propan-2-ylacetamide
CID 8929088
1-[(3-cyanophenyl)methyl]-3-propan-2-ylurea
CID 47186523
3-(3-aminobutylsulfanylmethyl)benzonitrile
CID 66233503
3-[(3-cyanophenyl)methyl-methylamino]-2-methyl-3-oxopropanoic acid
CID 114897529
6-[(3-cyanophenyl)methylsulfanyl]hexanoic acid
CID 117098055

Frequently Asked Questions

What is the IUPAC name of 3-(3-oxobutan-2-ylsulfanylmethyl)benzonitrile?
The IUPAC name of 3-(3-oxobutan-2-ylsulfanylmethyl)benzonitrile (CID 82178335) is 3-(3-oxobutan-2-ylsulfanylmethyl)benzonitrile.
What is the SMILES notation for 3-(3-oxobutan-2-ylsulfanylmethyl)benzonitrile?
The canonical SMILES for 3-(3-oxobutan-2-ylsulfanylmethyl)benzonitrile is CC(=O)C(C)SCc1cccc(C#N)c1.
What is the InChIKey of 3-(3-oxobutan-2-ylsulfanylmethyl)benzonitrile?
The InChIKey is WWWSGFWLQYFKEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13NOS/c1-9(14)10(2)15-8-12-5-3-4-11(6-12)7-13/h3-6,10H,8H2,1-2H3.
What are the key properties of 3-(3-oxobutan-2-ylsulfanylmethyl)benzonitrile?
3-(3-oxobutan-2-ylsulfanylmethyl)benzonitrile has a molecular weight of 219.31 g/mol, XLogP of 2.77, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-oxobutan-2-ylsulfanylmethyl)benzonitrile is sourced from PubChem (CID 82178335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).