3-[(4-propan-2-ylphenyl)methylsulfanylmethyl]benzonitrile

C18H19NS — CID 82178012

IUPAC3-[(4-propan-2-ylphenyl)methylsulfanylmethyl]benzonitrile
SMILESCC(C)c1ccc(CSCc2cccc(C#N)c2)cc1
InChIInChI=1S/C18H19NS/c1-14(2)18-8-6-15(7-9-18)12-20-13-17-5-3-4-16(10-17)11-19/h3-10,14H,12-13H2,1-2H3
InChIKeyVNRXKFXTIVOPBF-UHFFFAOYSA-N
MW281.42 g/mol
LogP5.12
Rot. Bonds5

About 3-[(4-propan-2-ylphenyl)methylsulfanylmethyl]benzonitrile

3-[(4-propan-2-ylphenyl)methylsulfanylmethyl]benzonitrile (PubChem CID 82178012) has the molecular formula C18H19NS and a molecular weight of 281.42 g/mol. Its IUPAC name is 3-[(4-propan-2-ylphenyl)methylsulfanylmethyl]benzonitrile.

Molecular Properties

Compound Name3-[(4-propan-2-ylphenyl)methylsulfanylmethyl]benzonitrile
PubChem CID82178012
Molecular FormulaC18H19NS
Molecular Weight281.42 g/mol
Exact Mass281.12
IUPAC Name3-[(4-propan-2-ylphenyl)methylsulfanylmethyl]benzonitrile
SMILESCC(C)c1ccc(CSCc2cccc(C#N)c2)cc1
InChIInChI=1S/C18H19NS/c1-14(2)18-8-6-15(7-9-18)12-20-13-17-5-3-4-16(10-17)11-19/h3-10,14H,12-13H2,1-2H3
InChIKeyVNRXKFXTIVOPBF-UHFFFAOYSA-N
XLogP5.12
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500281.42
LogP ≤ 55.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

3-[[(4-propan-2-ylphenyl)methylamino]methyl]benzonitrile
CID 60756462
3-(3-methylbutylsulfanylmethyl)benzonitrile
CID 82178223
3-(3-aminobutylsulfanylmethyl)benzonitrile
CID 66233503
3-(disulfanylmethyl)benzonitrile
CID 129166878
3-(2-methylpropyl)benzonitrile
CID 19024755
(3-cyanophenyl)methyl 4-propan-2-ylbenzoate
CID 7969143
3-[[3-(1-hydroxyethyl)phenyl]sulfanylmethyl]benzonitrile
CID 64665540
3-[(2-aminophenyl)sulfanylmethyl]benzonitrile
CID 24697197
3-(3-oxobutan-2-ylsulfanylmethyl)benzonitrile
CID 82178335
3-[(2,5-dimethylphenyl)sulfanylmethyl]benzonitrile
CID 28548098
3-[(2R)-2-aminopropyl]benzonitrile
CID 130739273
N-[4-[(2S)-butan-2-yl]phenyl]-2-[(3-cyanophenyl)methylsulfanyl]acetamide
CID 8929103

Frequently Asked Questions

What is the IUPAC name of 3-[(4-propan-2-ylphenyl)methylsulfanylmethyl]benzonitrile?
The IUPAC name of 3-[(4-propan-2-ylphenyl)methylsulfanylmethyl]benzonitrile (CID 82178012) is 3-[(4-propan-2-ylphenyl)methylsulfanylmethyl]benzonitrile.
What is the SMILES notation for 3-[(4-propan-2-ylphenyl)methylsulfanylmethyl]benzonitrile?
The canonical SMILES for 3-[(4-propan-2-ylphenyl)methylsulfanylmethyl]benzonitrile is CC(C)c1ccc(CSCc2cccc(C#N)c2)cc1.
What is the InChIKey of 3-[(4-propan-2-ylphenyl)methylsulfanylmethyl]benzonitrile?
The InChIKey is VNRXKFXTIVOPBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19NS/c1-14(2)18-8-6-15(7-9-18)12-20-13-17-5-3-4-16(10-17)11-19/h3-10,14H,12-13H2,1-2H3.
What are the key properties of 3-[(4-propan-2-ylphenyl)methylsulfanylmethyl]benzonitrile?
3-[(4-propan-2-ylphenyl)methylsulfanylmethyl]benzonitrile has a molecular weight of 281.42 g/mol, XLogP of 5.12, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-propan-2-ylphenyl)methylsulfanylmethyl]benzonitrile is sourced from PubChem (CID 82178012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).