2-(cyclohexylsulfanyloxyamino)-2-cyclopentylideneacetonitrile

C13H20N2OS — CID 91279581

IUPAC2-(cyclohexylsulfanyloxyamino)-2-cyclopentylideneacetonitrile
SMILESN#CC(NOSC1CCCCC1)=C1CCCC1
InChIInChI=1S/C13H20N2OS/c14-10-13(11-6-4-5-7-11)15-16-17-12-8-2-1-3-9-12/h12,15H,1-9H2
InChIKeyDOSLFHKQWZRDEQ-UHFFFAOYSA-N
MW252.38 g/mol
LogP3.84
Rot. Bonds4

About 2-(cyclohexylsulfanyloxyamino)-2-cyclopentylideneacetonitrile

2-(cyclohexylsulfanyloxyamino)-2-cyclopentylideneacetonitrile (PubChem CID 91279581) has the molecular formula C13H20N2OS and a molecular weight of 252.38 g/mol. Its IUPAC name is 2-(cyclohexylsulfanyloxyamino)-2-cyclopentylideneacetonitrile.

Molecular Properties

Compound Name2-(cyclohexylsulfanyloxyamino)-2-cyclopentylideneacetonitrile
PubChem CID91279581
Molecular FormulaC13H20N2OS
Molecular Weight252.38 g/mol
Exact Mass252.13
IUPAC Name2-(cyclohexylsulfanyloxyamino)-2-cyclopentylideneacetonitrile
SMILESN#CC(NOSC1CCCCC1)=C1CCCC1
InChIInChI=1S/C13H20N2OS/c14-10-13(11-6-4-5-7-11)15-16-17-12-8-2-1-3-9-12/h12,15H,1-9H2
InChIKeyDOSLFHKQWZRDEQ-UHFFFAOYSA-N
XLogP3.84
TPSA45.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.38
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(cyclohexylsulfanyloxyamino)-2-cyclopentylideneacetonitrile?
The IUPAC name of 2-(cyclohexylsulfanyloxyamino)-2-cyclopentylideneacetonitrile (CID 91279581) is 2-(cyclohexylsulfanyloxyamino)-2-cyclopentylideneacetonitrile.
What is the SMILES notation for 2-(cyclohexylsulfanyloxyamino)-2-cyclopentylideneacetonitrile?
The canonical SMILES for 2-(cyclohexylsulfanyloxyamino)-2-cyclopentylideneacetonitrile is N#CC(NOSC1CCCCC1)=C1CCCC1.
What is the InChIKey of 2-(cyclohexylsulfanyloxyamino)-2-cyclopentylideneacetonitrile?
The InChIKey is DOSLFHKQWZRDEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2OS/c14-10-13(11-6-4-5-7-11)15-16-17-12-8-2-1-3-9-12/h12,15H,1-9H2.
What are the key properties of 2-(cyclohexylsulfanyloxyamino)-2-cyclopentylideneacetonitrile?
2-(cyclohexylsulfanyloxyamino)-2-cyclopentylideneacetonitrile has a molecular weight of 252.38 g/mol, XLogP of 3.84, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(cyclohexylsulfanyloxyamino)-2-cyclopentylideneacetonitrile is sourced from PubChem (CID 91279581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).