2-nitroethylsulfanylcyclohexane

C8H15NO2S — CID 125480216

IUPAC2-nitroethylsulfanylcyclohexane
SMILESO=[N+]([O-])CCSC1CCCCC1
InChIInChI=1S/C8H15NO2S/c10-9(11)6-7-12-8-4-2-1-3-5-8/h8H,1-7H2
InChIKeyPLDXKCIHQGZNKW-UHFFFAOYSA-N
MW189.28 g/mol
LogP2.33
Rot. Bonds4

About 2-nitroethylsulfanylcyclohexane

2-nitroethylsulfanylcyclohexane (PubChem CID 125480216) has the molecular formula C8H15NO2S and a molecular weight of 189.28 g/mol. Its IUPAC name is 2-nitroethylsulfanylcyclohexane.

Molecular Properties

Compound Name2-nitroethylsulfanylcyclohexane
PubChem CID125480216
Molecular FormulaC8H15NO2S
Molecular Weight189.28 g/mol
Exact Mass189.08
IUPAC Name2-nitroethylsulfanylcyclohexane
SMILESO=[N+]([O-])CCSC1CCCCC1
InChIInChI=1S/C8H15NO2S/c10-9(11)6-7-12-8-4-2-1-3-5-8/h8H,1-7H2
InChIKeyPLDXKCIHQGZNKW-UHFFFAOYSA-N
XLogP2.33
TPSA43.14 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500189.28
LogP ≤ 52.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 2-nitroethylsulfanylcyclohexane?
The IUPAC name of 2-nitroethylsulfanylcyclohexane (CID 125480216) is 2-nitroethylsulfanylcyclohexane.
What is the SMILES notation for 2-nitroethylsulfanylcyclohexane?
The canonical SMILES for 2-nitroethylsulfanylcyclohexane is O=[N+]([O-])CCSC1CCCCC1.
What is the InChIKey of 2-nitroethylsulfanylcyclohexane?
The InChIKey is PLDXKCIHQGZNKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15NO2S/c10-9(11)6-7-12-8-4-2-1-3-5-8/h8H,1-7H2.
What are the key properties of 2-nitroethylsulfanylcyclohexane?
2-nitroethylsulfanylcyclohexane has a molecular weight of 189.28 g/mol, XLogP of 2.33, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-nitroethylsulfanylcyclohexane is sourced from PubChem (CID 125480216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).