3-(3-formyl-5-sulfanylphenyl)propanenitrile

C10H9NOS — CID 130775097

IUPAC3-(3-formyl-5-sulfanylphenyl)propanenitrile
SMILESN#CCCc1cc(S)cc(C=O)c1
InChIInChI=1S/C10H9NOS/c11-3-1-2-8-4-9(7-12)6-10(13)5-8/h4-7,13H,1-2H2
InChIKeyBNBBTGBDPITEHR-UHFFFAOYSA-N
MW191.25 g/mol
LogP2.24
Rot. Bonds3

About 3-(3-formyl-5-sulfanylphenyl)propanenitrile

3-(3-formyl-5-sulfanylphenyl)propanenitrile (PubChem CID 130775097) has the molecular formula C10H9NOS and a molecular weight of 191.25 g/mol. Its IUPAC name is 3-(3-formyl-5-sulfanylphenyl)propanenitrile.

Molecular Properties

Compound Name3-(3-formyl-5-sulfanylphenyl)propanenitrile
PubChem CID130775097
Molecular FormulaC10H9NOS
Molecular Weight191.25 g/mol
Exact Mass191.04
IUPAC Name3-(3-formyl-5-sulfanylphenyl)propanenitrile
SMILESN#CCCc1cc(S)cc(C=O)c1
InChIInChI=1S/C10H9NOS/c11-3-1-2-8-4-9(7-12)6-10(13)5-8/h4-7,13H,1-2H2
InChIKeyBNBBTGBDPITEHR-UHFFFAOYSA-N
XLogP2.24
TPSA40.86 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.25
LogP ≤ 52.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(3-formyl-5-sulfanylphenyl)propanenitrile?
The IUPAC name of 3-(3-formyl-5-sulfanylphenyl)propanenitrile (CID 130775097) is 3-(3-formyl-5-sulfanylphenyl)propanenitrile.
What is the SMILES notation for 3-(3-formyl-5-sulfanylphenyl)propanenitrile?
The canonical SMILES for 3-(3-formyl-5-sulfanylphenyl)propanenitrile is N#CCCc1cc(S)cc(C=O)c1.
What is the InChIKey of 3-(3-formyl-5-sulfanylphenyl)propanenitrile?
The InChIKey is BNBBTGBDPITEHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9NOS/c11-3-1-2-8-4-9(7-12)6-10(13)5-8/h4-7,13H,1-2H2.
What are the key properties of 3-(3-formyl-5-sulfanylphenyl)propanenitrile?
3-(3-formyl-5-sulfanylphenyl)propanenitrile has a molecular weight of 191.25 g/mol, XLogP of 2.24, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-formyl-5-sulfanylphenyl)propanenitrile is sourced from PubChem (CID 130775097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).