3-[(E)-2-nitroethenyl]thiane

C7H11NO2S — CID 130518441

IUPAC3-[(E)-2-nitroethenyl]thiane
SMILESO=[N+]([O-])/C=C/C1CCCSC1
InChIInChI=1S/C7H11NO2S/c9-8(10)4-3-7-2-1-5-11-6-7/h3-4,7H,1-2,5-6H2/b4-3+
InChIKeyVFIUPESHSZNKSC-ONEGZZNKSA-N
MW173.24 g/mol
LogP1.92
Rot. Bonds2

About 3-[(E)-2-nitroethenyl]thiane

3-[(E)-2-nitroethenyl]thiane (PubChem CID 130518441) has the molecular formula C7H11NO2S and a molecular weight of 173.24 g/mol. Its IUPAC name is 3-[(E)-2-nitroethenyl]thiane.

Molecular Properties

Compound Name3-[(E)-2-nitroethenyl]thiane
PubChem CID130518441
Molecular FormulaC7H11NO2S
Molecular Weight173.24 g/mol
Exact Mass173.05
IUPAC Name3-[(E)-2-nitroethenyl]thiane
SMILESO=[N+]([O-])/C=C/C1CCCSC1
InChIInChI=1S/C7H11NO2S/c9-8(10)4-3-7-2-1-5-11-6-7/h3-4,7H,1-2,5-6H2/b4-3+
InChIKeyVFIUPESHSZNKSC-ONEGZZNKSA-N
XLogP1.92
TPSA43.14 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500173.24
LogP ≤ 51.92
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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Related Compounds

3-(2-Nitroethenyl)thiolane
CID 107133403
2-methyl-2-[(E)-2-nitroethenyl]thiolane
CID 131242101
2,2-Dimethyl-3-(2-nitroethenyl)thiolane
CID 165695816

Frequently Asked Questions

What is the IUPAC name of 3-[(E)-2-nitroethenyl]thiane?
The IUPAC name of 3-[(E)-2-nitroethenyl]thiane (CID 130518441) is 3-[(E)-2-nitroethenyl]thiane.
What is the SMILES notation for 3-[(E)-2-nitroethenyl]thiane?
The canonical SMILES for 3-[(E)-2-nitroethenyl]thiane is O=[N+]([O-])/C=C/C1CCCSC1.
What is the InChIKey of 3-[(E)-2-nitroethenyl]thiane?
The InChIKey is VFIUPESHSZNKSC-ONEGZZNKSA-N. The full InChI is InChI=1S/C7H11NO2S/c9-8(10)4-3-7-2-1-5-11-6-7/h3-4,7H,1-2,5-6H2/b4-3+.
What are the key properties of 3-[(E)-2-nitroethenyl]thiane?
3-[(E)-2-nitroethenyl]thiane has a molecular weight of 173.24 g/mol, XLogP of 1.92, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(E)-2-nitroethenyl]thiane is sourced from PubChem (CID 130518441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).