2-[(3,5-ditert-butyl-4-hydroxyphenyl)sulfanylmethyl]benzonitrile

C22H27NOS — CID 15027735

IUPAC2-[(3,5-ditert-butyl-4-hydroxyphenyl)sulfanylmethyl]benzonitrile
SMILESCC(C)(C)c1cc(SCc2ccccc2C#N)cc(C(C)(C)C)c1O
InChIInChI=1S/C22H27NOS/c1-21(2,3)18-11-17(12-19(20(18)24)22(4,5)6)25-14-16-10-8-7-9-15(16)13-23/h7-12,24H,14H2,1-6H3
InChIKeyFKDFJPHCCANGBK-UHFFFAOYSA-N
MW353.53 g/mol
LogP6.15
Rot. Bonds3

About 2-[(3,5-ditert-butyl-4-hydroxyphenyl)sulfanylmethyl]benzonitrile

2-[(3,5-ditert-butyl-4-hydroxyphenyl)sulfanylmethyl]benzonitrile (PubChem CID 15027735) has the molecular formula C22H27NOS and a molecular weight of 353.53 g/mol. Its IUPAC name is 2-[(3,5-ditert-butyl-4-hydroxyphenyl)sulfanylmethyl]benzonitrile.

Molecular Properties

Compound Name2-[(3,5-ditert-butyl-4-hydroxyphenyl)sulfanylmethyl]benzonitrile
PubChem CID15027735
Molecular FormulaC22H27NOS
Molecular Weight353.53 g/mol
Exact Mass353.18
IUPAC Name2-[(3,5-ditert-butyl-4-hydroxyphenyl)sulfanylmethyl]benzonitrile
SMILESCC(C)(C)c1cc(SCc2ccccc2C#N)cc(C(C)(C)C)c1O
InChIInChI=1S/C22H27NOS/c1-21(2,3)18-11-17(12-19(20(18)24)22(4,5)6)25-14-16-10-8-7-9-15(16)13-23/h7-12,24H,14H2,1-6H3
InChIKeyFKDFJPHCCANGBK-UHFFFAOYSA-N
XLogP6.15
TPSA44.02 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500353.53
LogP ≤ 56.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[(3,5-ditert-butyl-4-hydroxyphenyl)sulfanylmethyl]benzonitrile?
The IUPAC name of 2-[(3,5-ditert-butyl-4-hydroxyphenyl)sulfanylmethyl]benzonitrile (CID 15027735) is 2-[(3,5-ditert-butyl-4-hydroxyphenyl)sulfanylmethyl]benzonitrile.
What is the SMILES notation for 2-[(3,5-ditert-butyl-4-hydroxyphenyl)sulfanylmethyl]benzonitrile?
The canonical SMILES for 2-[(3,5-ditert-butyl-4-hydroxyphenyl)sulfanylmethyl]benzonitrile is CC(C)(C)c1cc(SCc2ccccc2C#N)cc(C(C)(C)C)c1O.
What is the InChIKey of 2-[(3,5-ditert-butyl-4-hydroxyphenyl)sulfanylmethyl]benzonitrile?
The InChIKey is FKDFJPHCCANGBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27NOS/c1-21(2,3)18-11-17(12-19(20(18)24)22(4,5)6)25-14-16-10-8-7-9-15(16)13-23/h7-12,24H,14H2,1-6H3.
What are the key properties of 2-[(3,5-ditert-butyl-4-hydroxyphenyl)sulfanylmethyl]benzonitrile?
2-[(3,5-ditert-butyl-4-hydroxyphenyl)sulfanylmethyl]benzonitrile has a molecular weight of 353.53 g/mol, XLogP of 6.15, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3,5-ditert-butyl-4-hydroxyphenyl)sulfanylmethyl]benzonitrile is sourced from PubChem (CID 15027735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).