4-methylsulfanylbenzonitrile;4-sulfanylbenzonitrile

C15H12N2S2 — CID 67600321

IUPAC4-methylsulfanylbenzonitrile;4-sulfanylbenzonitrile
SMILESCSc1ccc(C#N)cc1.N#Cc1ccc(S)cc1
InChIInChI=1S/C8H7NS.C7H5NS/c1-10-8-4-2-7(6-9)3-5-8;8-5-6-1-3-7(9)4-2-6/h2-5H,1H3;1-4,9H
InChIKeyLJTTXAKHNOBSQA-UHFFFAOYSA-N
MW284.41 g/mol
LogP4.13
Rot. Bonds1

About 4-methylsulfanylbenzonitrile;4-sulfanylbenzonitrile

4-methylsulfanylbenzonitrile;4-sulfanylbenzonitrile (PubChem CID 67600321) has the molecular formula C15H12N2S2 and a molecular weight of 284.41 g/mol. Its IUPAC name is 4-methylsulfanylbenzonitrile;4-sulfanylbenzonitrile.

Molecular Properties

Compound Name4-methylsulfanylbenzonitrile;4-sulfanylbenzonitrile
PubChem CID67600321
Molecular FormulaC15H12N2S2
Molecular Weight284.41 g/mol
Exact Mass284.04
IUPAC Name4-methylsulfanylbenzonitrile;4-sulfanylbenzonitrile
SMILESCSc1ccc(C#N)cc1.N#Cc1ccc(S)cc1
InChIInChI=1S/C8H7NS.C7H5NS/c1-10-8-4-2-7(6-9)3-5-8;8-5-6-1-3-7(9)4-2-6/h2-5H,1H3;1-4,9H
InChIKeyLJTTXAKHNOBSQA-UHFFFAOYSA-N
XLogP4.13
TPSA47.58 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.41
LogP ≤ 54.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

4-(trideuteriomethylsulfanyl)benzonitrile
CID 165111795
1-methylsulfanyl-4-phenylsulfanylbenzene;4-phenylsulfanylbenzenethiol
CID 67629763
azane;benzene-1,4-dicarbonitrile
CID 174336566
4-hydroxysulfanylbenzonitrile
CID 67172799
3-sulfanylbenzonitrile;4-sulfanylbenzonitrile
CID 158749997
4-aminobenzenethiol;(4-aminophenyl) thiocyanate;aniline;ethane;methane;4-methylsulfanylaniline
CID 158919420
benzenethiol;ethane;methylsulfanylbenzene
CID 145032144
4-(2-sulfanylethynyl)benzonitrile
CID 101453739
1,4-bis(methylsulfanyl)benzene;methanol
CID 143321779
(4-methylsulfanylphenyl)methyl 2-(4-cyanophenoxy)acetate
CID 7843363
1-S,11-S-bis[4-(4-cyanophenyl)phenyl] undecanebis(thioate);methane;4-(4-sulfanylphenyl)benzonitrile;undecanedioic acid
CID 160846006
4-(3,5-difluorophenyl)sulfanylbenzonitrile
CID 71817816

Frequently Asked Questions

What is the IUPAC name of 4-methylsulfanylbenzonitrile;4-sulfanylbenzonitrile?
The IUPAC name of 4-methylsulfanylbenzonitrile;4-sulfanylbenzonitrile (CID 67600321) is 4-methylsulfanylbenzonitrile;4-sulfanylbenzonitrile.
What is the SMILES notation for 4-methylsulfanylbenzonitrile;4-sulfanylbenzonitrile?
The canonical SMILES for 4-methylsulfanylbenzonitrile;4-sulfanylbenzonitrile is CSc1ccc(C#N)cc1.N#Cc1ccc(S)cc1.
What is the InChIKey of 4-methylsulfanylbenzonitrile;4-sulfanylbenzonitrile?
The InChIKey is LJTTXAKHNOBSQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7NS.C7H5NS/c1-10-8-4-2-7(6-9)3-5-8;8-5-6-1-3-7(9)4-2-6/h2-5H,1H3;1-4,9H.
What are the key properties of 4-methylsulfanylbenzonitrile;4-sulfanylbenzonitrile?
4-methylsulfanylbenzonitrile;4-sulfanylbenzonitrile has a molecular weight of 284.41 g/mol, XLogP of 4.13, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methylsulfanylbenzonitrile;4-sulfanylbenzonitrile is sourced from PubChem (CID 67600321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).