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

C10H7NS — CID 169486248

IUPAC3-(3-sulfanylprop-1-ynyl)benzonitrile
SMILESN#Cc1cccc(C#CCS)c1
InChIInChI=1S/C10H7NS/c11-8-10-4-1-3-9(7-10)5-2-6-12/h1,3-4,7,12H,6H2
InChIKeyWPFJFEGLSWJCOQ-UHFFFAOYSA-N
MW173.24 g/mol
LogP1.84
Rot. Bonds

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

3-(3-sulfanylprop-1-ynyl)benzonitrile (PubChem CID 169486248) has the molecular formula C10H7NS and a molecular weight of 173.24 g/mol. Its IUPAC name is 3-(3-sulfanylprop-1-ynyl)benzonitrile.

Molecular Properties

Compound Name3-(3-sulfanylprop-1-ynyl)benzonitrile
PubChem CID169486248
Molecular FormulaC10H7NS
Molecular Weight173.24 g/mol
Exact Mass173.03
IUPAC Name3-(3-sulfanylprop-1-ynyl)benzonitrile
SMILESN#Cc1cccc(C#CCS)c1
InChIInChI=1S/C10H7NS/c11-8-10-4-1-3-9(7-10)5-2-6-12/h1,3-4,7,12H,6H2
InChIKeyWPFJFEGLSWJCOQ-UHFFFAOYSA-N
XLogP1.84
TPSA23.79 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500173.24
LogP ≤ 51.84
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

3-[2-(3-cyanophenyl)ethynyl]benzonitrile
CID 12022275
3-(3-methylphenyl)prop-2-yne-1-thiol
CID 169485951
3-(3-phenylphenyl)prop-2-yne-1-thiol
CID 169487323
3-hex-1-ynylbenzonitrile
CID 86099197
[3-(3-sulfanylprop-1-ynyl)phenyl]methanol
CID 169486148
3-[3-(methylamino)phenyl]prop-2-yne-1-thiol
CID 169486262
3-(3-sulfanylprop-1-ynyl)benzoic acid
CID 169486382
4-methyl-3-(3-sulfanylprop-1-ynyl)benzonitrile
CID 169486578
3-(3-methylsulfonylphenyl)prop-2-yne-1-thiol
CID 169486779
3-(2-trimethylsilylethynyl)benzonitrile
CID 22570318
3-(3-cyanophenyl)prop-2-ynoic acid
CID 63639915
3-(3-sulfanylprop-1-ynyl)benzohydrazide
CID 169486919

Frequently Asked Questions

What is the IUPAC name of 3-(3-sulfanylprop-1-ynyl)benzonitrile?
The IUPAC name of 3-(3-sulfanylprop-1-ynyl)benzonitrile (CID 169486248) is 3-(3-sulfanylprop-1-ynyl)benzonitrile.
What is the SMILES notation for 3-(3-sulfanylprop-1-ynyl)benzonitrile?
The canonical SMILES for 3-(3-sulfanylprop-1-ynyl)benzonitrile is N#Cc1cccc(C#CCS)c1.
What is the InChIKey of 3-(3-sulfanylprop-1-ynyl)benzonitrile?
The InChIKey is WPFJFEGLSWJCOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7NS/c11-8-10-4-1-3-9(7-10)5-2-6-12/h1,3-4,7,12H,6H2.
What are the key properties of 3-(3-sulfanylprop-1-ynyl)benzonitrile?
3-(3-sulfanylprop-1-ynyl)benzonitrile has a molecular weight of 173.24 g/mol, XLogP of 1.84, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-sulfanylprop-1-ynyl)benzonitrile is sourced from PubChem (CID 169486248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).