4-methyl-3-(3-sulfanylprop-1-ynyl)benzonitrile

C11H9NS — CID 169486578

IUPAC4-methyl-3-(3-sulfanylprop-1-ynyl)benzonitrile
SMILESCc1ccc(C#N)cc1C#CCS
InChIInChI=1S/C11H9NS/c1-9-4-5-10(8-12)7-11(9)3-2-6-13/h4-5,7,13H,6H2,1H3
InChIKeyQGRCXMXPGAUSGN-UHFFFAOYSA-N
MW187.27 g/mol
LogP2.15
Rot. Bonds

About 4-methyl-3-(3-sulfanylprop-1-ynyl)benzonitrile

4-methyl-3-(3-sulfanylprop-1-ynyl)benzonitrile (PubChem CID 169486578) has the molecular formula C11H9NS and a molecular weight of 187.27 g/mol. Its IUPAC name is 4-methyl-3-(3-sulfanylprop-1-ynyl)benzonitrile.

Molecular Properties

Compound Name4-methyl-3-(3-sulfanylprop-1-ynyl)benzonitrile
PubChem CID169486578
Molecular FormulaC11H9NS
Molecular Weight187.27 g/mol
Exact Mass187.05
IUPAC Name4-methyl-3-(3-sulfanylprop-1-ynyl)benzonitrile
SMILESCc1ccc(C#N)cc1C#CCS
InChIInChI=1S/C11H9NS/c1-9-4-5-10(8-12)7-11(9)3-2-6-13/h4-5,7,13H,6H2,1H3
InChIKeyQGRCXMXPGAUSGN-UHFFFAOYSA-N
XLogP2.15
TPSA23.79 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.27
LogP ≤ 52.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-methylbenzene-1,3-dicarbonitrile
CID 10080505
3-(3-sulfanylprop-1-ynyl)benzonitrile
CID 169486248
1-[4-methyl-3-(3-sulfanylprop-1-ynyl)phenyl]ethanone
CID 169486863
5-(4-bromobut-1-ynyl)-2-methylbenzonitrile
CID 170466107
5-(4-hydroxybut-1-ynyl)-2-methylbenzonitrile
CID 130536539
5-ethynyl-2-methylbenzonitrile
CID 130536569
2-(3-bromoprop-1-ynyl)-1,4-dimethylbenzene
CID 126971803
3-(3-hydroxyprop-1-ynyl)-4-methoxybenzonitrile
CID 106950928
4-(5-hydroxy-2-methylphenyl)but-3-ynenitrile
CID 170474416
4-chloro-3-(3-hydroxyprop-1-ynyl)benzonitrile
CID 169485014
3-amino-4-methylbenzonitrile;ethane
CID 145234513
4-methyl-2-(3-sulfanylprop-1-ynyl)phenol
CID 169486152

Frequently Asked Questions

What is the IUPAC name of 4-methyl-3-(3-sulfanylprop-1-ynyl)benzonitrile?
The IUPAC name of 4-methyl-3-(3-sulfanylprop-1-ynyl)benzonitrile (CID 169486578) is 4-methyl-3-(3-sulfanylprop-1-ynyl)benzonitrile.
What is the SMILES notation for 4-methyl-3-(3-sulfanylprop-1-ynyl)benzonitrile?
The canonical SMILES for 4-methyl-3-(3-sulfanylprop-1-ynyl)benzonitrile is Cc1ccc(C#N)cc1C#CCS.
What is the InChIKey of 4-methyl-3-(3-sulfanylprop-1-ynyl)benzonitrile?
The InChIKey is QGRCXMXPGAUSGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9NS/c1-9-4-5-10(8-12)7-11(9)3-2-6-13/h4-5,7,13H,6H2,1H3.
What are the key properties of 4-methyl-3-(3-sulfanylprop-1-ynyl)benzonitrile?
4-methyl-3-(3-sulfanylprop-1-ynyl)benzonitrile has a molecular weight of 187.27 g/mol, XLogP of 2.15, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-3-(3-sulfanylprop-1-ynyl)benzonitrile is sourced from PubChem (CID 169486578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).