4-[(4-tert-butylphenyl)sulfanylmethyl]benzonitrile

C18H19NS — CID 43235146

IUPAC4-[(4-tert-butylphenyl)sulfanylmethyl]benzonitrile
SMILESCC(C)(C)c1ccc(SCc2ccc(C#N)cc2)cc1
InChIInChI=1S/C18H19NS/c1-18(2,3)16-8-10-17(11-9-16)20-13-15-6-4-14(12-19)5-7-15/h4-11H,13H2,1-3H3
InChIKeyJDHOJFMITCASQM-UHFFFAOYSA-N
MW281.42 g/mol
LogP5.15
Rot. Bonds3

About 4-[(4-tert-butylphenyl)sulfanylmethyl]benzonitrile

4-[(4-tert-butylphenyl)sulfanylmethyl]benzonitrile (PubChem CID 43235146) has the molecular formula C18H19NS and a molecular weight of 281.42 g/mol. Its IUPAC name is 4-[(4-tert-butylphenyl)sulfanylmethyl]benzonitrile.

Molecular Properties

Compound Name4-[(4-tert-butylphenyl)sulfanylmethyl]benzonitrile
PubChem CID43235146
Molecular FormulaC18H19NS
Molecular Weight281.42 g/mol
Exact Mass281.12
IUPAC Name4-[(4-tert-butylphenyl)sulfanylmethyl]benzonitrile
SMILESCC(C)(C)c1ccc(SCc2ccc(C#N)cc2)cc1
InChIInChI=1S/C18H19NS/c1-18(2,3)16-8-10-17(11-9-16)20-13-15-6-4-14(12-19)5-7-15/h4-11H,13H2,1-3H3
InChIKeyJDHOJFMITCASQM-UHFFFAOYSA-N
XLogP5.15
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500281.42
LogP ≤ 55.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

4-[(4-hydroxyphenyl)sulfanylmethyl]benzonitrile
CID 47262874
4-[[(4-tert-butylphenyl)methylamino]methyl]benzonitrile
CID 60776869
4-[(4-tert-butylphenyl)sulfanylmethyl]pyridine-2-carbonitrile
CID 63884637
4-[(3,4-difluorophenyl)sulfanylmethyl]benzonitrile
CID 43236041
4-[4-(4-tert-butylphenyl)phenyl]benzonitrile
CID 68636211
4-[[(4-cyanophenyl)methyldisulfanyl]methyl]benzonitrile
CID 11044672
4-[(2-amino-2-methylpropyl)sulfanylmethyl]benzonitrile
CID 66230183
4-(3,3-difluorobutylsulfanyl)benzonitrile
CID 84691212
4-[(3-chlorophenyl)sulfanylmethyl]benzonitrile
CID 62646634
4-[(5-bromothiophen-3-yl)methylsulfanyl]benzonitrile
CID 78902887
4-(2-chloropropan-2-yl)benzonitrile
CID 14270496
4-(1,1-difluoroethyl)benzonitrile
CID 67181521

Frequently Asked Questions

What is the IUPAC name of 4-[(4-tert-butylphenyl)sulfanylmethyl]benzonitrile?
The IUPAC name of 4-[(4-tert-butylphenyl)sulfanylmethyl]benzonitrile (CID 43235146) is 4-[(4-tert-butylphenyl)sulfanylmethyl]benzonitrile.
What is the SMILES notation for 4-[(4-tert-butylphenyl)sulfanylmethyl]benzonitrile?
The canonical SMILES for 4-[(4-tert-butylphenyl)sulfanylmethyl]benzonitrile is CC(C)(C)c1ccc(SCc2ccc(C#N)cc2)cc1.
What is the InChIKey of 4-[(4-tert-butylphenyl)sulfanylmethyl]benzonitrile?
The InChIKey is JDHOJFMITCASQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19NS/c1-18(2,3)16-8-10-17(11-9-16)20-13-15-6-4-14(12-19)5-7-15/h4-11H,13H2,1-3H3.
What are the key properties of 4-[(4-tert-butylphenyl)sulfanylmethyl]benzonitrile?
4-[(4-tert-butylphenyl)sulfanylmethyl]benzonitrile has a molecular weight of 281.42 g/mol, XLogP of 5.15, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-tert-butylphenyl)sulfanylmethyl]benzonitrile is sourced from PubChem (CID 43235146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).