2-[(4-cyclohexylsulfanyl-3-nitrophenyl)methylidene]propanedinitrile

C16H15N3O2S — CID 683186

IUPAC2-[(4-cyclohexylsulfanyl-3-nitrophenyl)methylidene]propanedinitrile
SMILESN#CC(C#N)=Cc1ccc(SC2CCCCC2)c([N+](=O)[O-])c1
InChIInChI=1S/C16H15N3O2S/c17-10-13(11-18)8-12-6-7-16(15(9-12)19(20)21)22-14-4-2-1-3-5-14/h6-9,14H,1-5H2
InChIKeyOFYGWTGQONHOQZ-UHFFFAOYSA-N
MW313.38 g/mol
LogP4.45
Rot. Bonds4

About 2-[(4-cyclohexylsulfanyl-3-nitrophenyl)methylidene]propanedinitrile

2-[(4-cyclohexylsulfanyl-3-nitrophenyl)methylidene]propanedinitrile (PubChem CID 683186) has the molecular formula C16H15N3O2S and a molecular weight of 313.38 g/mol. Its IUPAC name is 2-[(4-cyclohexylsulfanyl-3-nitrophenyl)methylidene]propanedinitrile.

Molecular Properties

Compound Name2-[(4-cyclohexylsulfanyl-3-nitrophenyl)methylidene]propanedinitrile
PubChem CID683186
Molecular FormulaC16H15N3O2S
Molecular Weight313.38 g/mol
Exact Mass313.09
IUPAC Name2-[(4-cyclohexylsulfanyl-3-nitrophenyl)methylidene]propanedinitrile
SMILESN#CC(C#N)=Cc1ccc(SC2CCCCC2)c([N+](=O)[O-])c1
InChIInChI=1S/C16H15N3O2S/c17-10-13(11-18)8-12-6-7-16(15(9-12)19(20)21)22-14-4-2-1-3-5-14/h6-9,14H,1-5H2
InChIKeyOFYGWTGQONHOQZ-UHFFFAOYSA-N
XLogP4.45
TPSA90.72 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.38
LogP ≤ 54.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_cyano_A(19)', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'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 2-[(4-cyclohexylsulfanyl-3-nitrophenyl)methylidene]propanedinitrile?
The IUPAC name of 2-[(4-cyclohexylsulfanyl-3-nitrophenyl)methylidene]propanedinitrile (CID 683186) is 2-[(4-cyclohexylsulfanyl-3-nitrophenyl)methylidene]propanedinitrile.
What is the SMILES notation for 2-[(4-cyclohexylsulfanyl-3-nitrophenyl)methylidene]propanedinitrile?
The canonical SMILES for 2-[(4-cyclohexylsulfanyl-3-nitrophenyl)methylidene]propanedinitrile is N#CC(C#N)=Cc1ccc(SC2CCCCC2)c([N+](=O)[O-])c1.
What is the InChIKey of 2-[(4-cyclohexylsulfanyl-3-nitrophenyl)methylidene]propanedinitrile?
The InChIKey is OFYGWTGQONHOQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15N3O2S/c17-10-13(11-18)8-12-6-7-16(15(9-12)19(20)21)22-14-4-2-1-3-5-14/h6-9,14H,1-5H2.
What are the key properties of 2-[(4-cyclohexylsulfanyl-3-nitrophenyl)methylidene]propanedinitrile?
2-[(4-cyclohexylsulfanyl-3-nitrophenyl)methylidene]propanedinitrile has a molecular weight of 313.38 g/mol, XLogP of 4.45, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-cyclohexylsulfanyl-3-nitrophenyl)methylidene]propanedinitrile is sourced from PubChem (CID 683186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).