4-(trideuteriomethylsulfanyl)benzonitrile

C8H7NS — CID 165111795

IUPAC4-(trideuteriomethylsulfanyl)benzonitrile
SMILES[2H]C([2H])([2H])Sc1ccc(C#N)cc1
InChIInChI=1S/C8H7NS/c1-10-8-4-2-7(6-9)3-5-8/h2-5H,1H3/i1D3
InChIKeyRPVGEEHGKIFQFO-FIBGUPNXSA-N
MW152.24 g/mol
LogP2.28
Rot. Bonds2

About 4-(trideuteriomethylsulfanyl)benzonitrile

4-(trideuteriomethylsulfanyl)benzonitrile (PubChem CID 165111795) has the molecular formula C8H7NS and a molecular weight of 152.24 g/mol. Its IUPAC name is 4-(trideuteriomethylsulfanyl)benzonitrile.

Molecular Properties

Compound Name4-(trideuteriomethylsulfanyl)benzonitrile
PubChem CID165111795
Molecular FormulaC8H7NS
Molecular Weight152.24 g/mol
Exact Mass152.05
IUPAC Name4-(trideuteriomethylsulfanyl)benzonitrile
SMILES[2H]C([2H])([2H])Sc1ccc(C#N)cc1
InChIInChI=1S/C8H7NS/c1-10-8-4-2-7(6-9)3-5-8/h2-5H,1H3/i1D3
InChIKeyRPVGEEHGKIFQFO-FIBGUPNXSA-N
XLogP2.28
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500152.24
LogP ≤ 52.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

4-methylsulfanylbenzonitrile;4-sulfanylbenzonitrile
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azane;benzene-1,4-dicarbonitrile
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4-(1-hydroxypropan-2-ylsulfanyl)benzonitrile
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4-(3,5-difluorophenyl)sulfanylbenzonitrile
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4-(3-hydroxy-2-methylpropyl)sulfanylbenzonitrile
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CID 43188327
4-(2-sulfanylethynyl)benzonitrile
CID 101453739
4-diethoxyphosphorylsulfanylbenzonitrile
CID 164685616
4-(3,3-difluorobutylsulfanyl)benzonitrile
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Frequently Asked Questions

What is the IUPAC name of 4-(trideuteriomethylsulfanyl)benzonitrile?
The IUPAC name of 4-(trideuteriomethylsulfanyl)benzonitrile (CID 165111795) is 4-(trideuteriomethylsulfanyl)benzonitrile.
What is the SMILES notation for 4-(trideuteriomethylsulfanyl)benzonitrile?
The canonical SMILES for 4-(trideuteriomethylsulfanyl)benzonitrile is [2H]C([2H])([2H])Sc1ccc(C#N)cc1.
What is the InChIKey of 4-(trideuteriomethylsulfanyl)benzonitrile?
The InChIKey is RPVGEEHGKIFQFO-FIBGUPNXSA-N. The full InChI is InChI=1S/C8H7NS/c1-10-8-4-2-7(6-9)3-5-8/h2-5H,1H3/i1D3.
What are the key properties of 4-(trideuteriomethylsulfanyl)benzonitrile?
4-(trideuteriomethylsulfanyl)benzonitrile has a molecular weight of 152.24 g/mol, XLogP of 2.28, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(trideuteriomethylsulfanyl)benzonitrile is sourced from PubChem (CID 165111795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).