2,4,5-tris(tert-butylsulfanyl)benzonitrile

C19H29NS3 — CID 101467290

IUPAC2,4,5-tris(tert-butylsulfanyl)benzonitrile
SMILESCC(C)(C)Sc1cc(SC(C)(C)C)c(SC(C)(C)C)cc1C#N
InChIInChI=1S/C19H29NS3/c1-17(2,3)21-14-11-16(23-19(7,8)9)15(10-13(14)12-20)22-18(4,5)6/h10-11H,1-9H3
InChIKeyTWOCIDRRKYSCDG-UHFFFAOYSA-N
MW367.65 g/mol
LogP7.23
Rot. Bonds3

About 2,4,5-tris(tert-butylsulfanyl)benzonitrile

2,4,5-tris(tert-butylsulfanyl)benzonitrile (PubChem CID 101467290) has the molecular formula C19H29NS3 and a molecular weight of 367.65 g/mol. Its IUPAC name is 2,4,5-tris(tert-butylsulfanyl)benzonitrile.

Molecular Properties

Compound Name2,4,5-tris(tert-butylsulfanyl)benzonitrile
PubChem CID101467290
Molecular FormulaC19H29NS3
Molecular Weight367.65 g/mol
Exact Mass367.15
IUPAC Name2,4,5-tris(tert-butylsulfanyl)benzonitrile
SMILESCC(C)(C)Sc1cc(SC(C)(C)C)c(SC(C)(C)C)cc1C#N
InChIInChI=1S/C19H29NS3/c1-17(2,3)21-14-11-16(23-19(7,8)9)15(10-13(14)12-20)22-18(4,5)6/h10-11H,1-9H3
InChIKeyTWOCIDRRKYSCDG-UHFFFAOYSA-N
XLogP7.23
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500367.65
LogP ≤ 57.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

8-tert-butylsulfanylquinoline-4-carbonitrile
CID 71042940
5-(4-tert-butylsulfanyl-3-pyridinyl)indolizine-2,8-dicarbonitrile
CID 166958634
4-tert-butylsulfanyl-3,5-difluorobenzonitrile
CID 81283930
4,5-bis[(4-tert-butylphenyl)sulfanyl]benzene-1,2-dicarbonitrile
CID 135071934
4,5-bis(ethylsulfanyl)benzene-1,2-dicarbonitrile;N-methylmethanamine
CID 71150236
4,5-diamino-2-methylsulfanylbenzonitrile
CID 134459844
8-tert-butylsulfanyl-6-cyanoquinoline-3-carboxylic acid
CID 146273850
benzene-1,2,4,5-tetracarbonitrile
CID 12838
4-cyano-2-hydroxy-5-(trifluoromethylsulfanyl)benzenesulfonyl chloride
CID 118816608
4,5-bis(hexadecylsulfanyl)benzene-1,2-dicarbonitrile
CID 101039808
4,5-bis(heptylsulfanyl)benzene-1,2-dicarbonitrile
CID 50901663
2-(3-tert-butylsulfanyl-2-pyridinyl)acetonitrile
CID 59541679

Frequently Asked Questions

What is the IUPAC name of 2,4,5-tris(tert-butylsulfanyl)benzonitrile?
The IUPAC name of 2,4,5-tris(tert-butylsulfanyl)benzonitrile (CID 101467290) is 2,4,5-tris(tert-butylsulfanyl)benzonitrile.
What is the SMILES notation for 2,4,5-tris(tert-butylsulfanyl)benzonitrile?
The canonical SMILES for 2,4,5-tris(tert-butylsulfanyl)benzonitrile is CC(C)(C)Sc1cc(SC(C)(C)C)c(SC(C)(C)C)cc1C#N.
What is the InChIKey of 2,4,5-tris(tert-butylsulfanyl)benzonitrile?
The InChIKey is TWOCIDRRKYSCDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29NS3/c1-17(2,3)21-14-11-16(23-19(7,8)9)15(10-13(14)12-20)22-18(4,5)6/h10-11H,1-9H3.
What are the key properties of 2,4,5-tris(tert-butylsulfanyl)benzonitrile?
2,4,5-tris(tert-butylsulfanyl)benzonitrile has a molecular weight of 367.65 g/mol, XLogP of 7.23, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4,5-tris(tert-butylsulfanyl)benzonitrile is sourced from PubChem (CID 101467290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).