2-methyl-2-[(E)-2-nitroethenyl]thiolane

C7H11NO2S — CID 131242101

IUPAC2-methyl-2-[(E)-2-nitroethenyl]thiolane
SMILESCC1(/C=C/[N+](=O)[O-])CCCS1
InChIInChI=1S/C7H11NO2S/c1-7(3-2-6-11-7)4-5-8(9)10/h4-5H,2-3,6H2,1H3/b5-4+
InChIKeyVNKQCQUTTKGYQK-SNAWJCMRSA-N
MW173.24 g/mol
LogP2.06
Rot. Bonds2

About 2-methyl-2-[(E)-2-nitroethenyl]thiolane

2-methyl-2-[(E)-2-nitroethenyl]thiolane (PubChem CID 131242101) has the molecular formula C7H11NO2S and a molecular weight of 173.24 g/mol. Its IUPAC name is 2-methyl-2-[(E)-2-nitroethenyl]thiolane.

Molecular Properties

Compound Name2-methyl-2-[(E)-2-nitroethenyl]thiolane
PubChem CID131242101
Molecular FormulaC7H11NO2S
Molecular Weight173.24 g/mol
Exact Mass173.05
IUPAC Name2-methyl-2-[(E)-2-nitroethenyl]thiolane
SMILESCC1(/C=C/[N+](=O)[O-])CCCS1
InChIInChI=1S/C7H11NO2S/c1-7(3-2-6-11-7)4-5-8(9)10/h4-5H,2-3,6H2,1H3/b5-4+
InChIKeyVNKQCQUTTKGYQK-SNAWJCMRSA-N
XLogP2.06
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 ≤ 52.06
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-methyl-2-[(E)-2-nitroethenyl]thiolane?
The IUPAC name of 2-methyl-2-[(E)-2-nitroethenyl]thiolane (CID 131242101) is 2-methyl-2-[(E)-2-nitroethenyl]thiolane.
What is the SMILES notation for 2-methyl-2-[(E)-2-nitroethenyl]thiolane?
The canonical SMILES for 2-methyl-2-[(E)-2-nitroethenyl]thiolane is CC1(/C=C/[N+](=O)[O-])CCCS1.
What is the InChIKey of 2-methyl-2-[(E)-2-nitroethenyl]thiolane?
The InChIKey is VNKQCQUTTKGYQK-SNAWJCMRSA-N. The full InChI is InChI=1S/C7H11NO2S/c1-7(3-2-6-11-7)4-5-8(9)10/h4-5H,2-3,6H2,1H3/b5-4+.
What are the key properties of 2-methyl-2-[(E)-2-nitroethenyl]thiolane?
2-methyl-2-[(E)-2-nitroethenyl]thiolane has a molecular weight of 173.24 g/mol, XLogP of 2.06, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-2-[(E)-2-nitroethenyl]thiolane is sourced from PubChem (CID 131242101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).