3-sulfanylbenzonitrile;4-sulfanylbenzonitrile

C14H10N2S2 — CID 158749997

IUPAC3-sulfanylbenzonitrile;4-sulfanylbenzonitrile
SMILESN#Cc1ccc(S)cc1.N#Cc1cccc(S)c1
InChIInChI=1S/2C7H5NS/c8-5-6-1-3-7(9)4-2-6;8-5-6-2-1-3-7(9)4-6/h2*1-4,9H
InChIKeyINIWGIBLXJNJGW-UHFFFAOYSA-N
MW270.38 g/mol
LogP3.69
Rot. Bonds

About 3-sulfanylbenzonitrile;4-sulfanylbenzonitrile

3-sulfanylbenzonitrile;4-sulfanylbenzonitrile (PubChem CID 158749997) has the molecular formula C14H10N2S2 and a molecular weight of 270.38 g/mol. Its IUPAC name is 3-sulfanylbenzonitrile;4-sulfanylbenzonitrile.

Molecular Properties

Compound Name3-sulfanylbenzonitrile;4-sulfanylbenzonitrile
PubChem CID158749997
Molecular FormulaC14H10N2S2
Molecular Weight270.38 g/mol
Exact Mass270.03
IUPAC Name3-sulfanylbenzonitrile;4-sulfanylbenzonitrile
SMILESN#Cc1ccc(S)cc1.N#Cc1cccc(S)c1
InChIInChI=1S/2C7H5NS/c8-5-6-1-3-7(9)4-2-6;8-5-6-2-1-3-7(9)4-6/h2*1-4,9H
InChIKeyINIWGIBLXJNJGW-UHFFFAOYSA-N
XLogP3.69
TPSA47.58 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.38
LogP ≤ 53.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-sulfanylbenzonitrile;4-sulfanylbenzonitrile?
The IUPAC name of 3-sulfanylbenzonitrile;4-sulfanylbenzonitrile (CID 158749997) is 3-sulfanylbenzonitrile;4-sulfanylbenzonitrile.
What is the SMILES notation for 3-sulfanylbenzonitrile;4-sulfanylbenzonitrile?
The canonical SMILES for 3-sulfanylbenzonitrile;4-sulfanylbenzonitrile is N#Cc1ccc(S)cc1.N#Cc1cccc(S)c1.
What is the InChIKey of 3-sulfanylbenzonitrile;4-sulfanylbenzonitrile?
The InChIKey is INIWGIBLXJNJGW-UHFFFAOYSA-N. The full InChI is InChI=1S/2C7H5NS/c8-5-6-1-3-7(9)4-2-6;8-5-6-2-1-3-7(9)4-6/h2*1-4,9H.
What are the key properties of 3-sulfanylbenzonitrile;4-sulfanylbenzonitrile?
3-sulfanylbenzonitrile;4-sulfanylbenzonitrile has a molecular weight of 270.38 g/mol, XLogP of 3.69, 0 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-sulfanylbenzonitrile;4-sulfanylbenzonitrile is sourced from PubChem (CID 158749997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).