4-[(2-chlorophenyl)methylsulfanyl]-2-nitrobenzonitrile

C14H9ClN2O2S — CID 103288452

IUPAC4-[(2-chlorophenyl)methylsulfanyl]-2-nitrobenzonitrile
SMILESN#Cc1ccc(SCc2ccccc2Cl)cc1[N+](=O)[O-]
InChIInChI=1S/C14H9ClN2O2S/c15-13-4-2-1-3-11(13)9-20-12-6-5-10(8-16)14(7-12)17(18)19/h1-7H,9H2
InChIKeyOZMIPYIERZGQPV-UHFFFAOYSA-N
MW304.76 g/mol
LogP4.41
Rot. Bonds4

About 4-[(2-chlorophenyl)methylsulfanyl]-2-nitrobenzonitrile

4-[(2-chlorophenyl)methylsulfanyl]-2-nitrobenzonitrile (PubChem CID 103288452) has the molecular formula C14H9ClN2O2S and a molecular weight of 304.76 g/mol. Its IUPAC name is 4-[(2-chlorophenyl)methylsulfanyl]-2-nitrobenzonitrile.

Molecular Properties

Compound Name4-[(2-chlorophenyl)methylsulfanyl]-2-nitrobenzonitrile
PubChem CID103288452
Molecular FormulaC14H9ClN2O2S
Molecular Weight304.76 g/mol
Exact Mass304.01
IUPAC Name4-[(2-chlorophenyl)methylsulfanyl]-2-nitrobenzonitrile
SMILESN#Cc1ccc(SCc2ccccc2Cl)cc1[N+](=O)[O-]
InChIInChI=1S/C14H9ClN2O2S/c15-13-4-2-1-3-11(13)9-20-12-6-5-10(8-16)14(7-12)17(18)19/h1-7H,9H2
InChIKeyOZMIPYIERZGQPV-UHFFFAOYSA-N
XLogP4.41
TPSA66.93 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.76
LogP ≤ 54.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[(2-chlorophenyl)methylsulfanyl]-2-nitrobenzonitrile?
The IUPAC name of 4-[(2-chlorophenyl)methylsulfanyl]-2-nitrobenzonitrile (CID 103288452) is 4-[(2-chlorophenyl)methylsulfanyl]-2-nitrobenzonitrile.
What is the SMILES notation for 4-[(2-chlorophenyl)methylsulfanyl]-2-nitrobenzonitrile?
The canonical SMILES for 4-[(2-chlorophenyl)methylsulfanyl]-2-nitrobenzonitrile is N#Cc1ccc(SCc2ccccc2Cl)cc1[N+](=O)[O-].
What is the InChIKey of 4-[(2-chlorophenyl)methylsulfanyl]-2-nitrobenzonitrile?
The InChIKey is OZMIPYIERZGQPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9ClN2O2S/c15-13-4-2-1-3-11(13)9-20-12-6-5-10(8-16)14(7-12)17(18)19/h1-7H,9H2.
What are the key properties of 4-[(2-chlorophenyl)methylsulfanyl]-2-nitrobenzonitrile?
4-[(2-chlorophenyl)methylsulfanyl]-2-nitrobenzonitrile has a molecular weight of 304.76 g/mol, XLogP of 4.41, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-chlorophenyl)methylsulfanyl]-2-nitrobenzonitrile is sourced from PubChem (CID 103288452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).