2-(nitromethylidene)thiolane

C5H7NO2S — CID 91090683

IUPAC2-(nitromethylidene)thiolane
SMILESO=[N+]([O-])C=C1CCCS1
InChIInChI=1S/C5H7NO2S/c7-6(8)4-5-2-1-3-9-5/h4H,1-3H2
InChIKeyIEPYWKVFCLYGPT-UHFFFAOYSA-N
MW145.18 g/mol
LogP1.63
Rot. Bonds1

About 2-(nitromethylidene)thiolane

2-(nitromethylidene)thiolane (PubChem CID 91090683) has the molecular formula C5H7NO2S and a molecular weight of 145.18 g/mol. Its IUPAC name is 2-(nitromethylidene)thiolane.

Molecular Properties

Compound Name2-(nitromethylidene)thiolane
PubChem CID91090683
Molecular FormulaC5H7NO2S
Molecular Weight145.18 g/mol
Exact Mass145.02
IUPAC Name2-(nitromethylidene)thiolane
SMILESO=[N+]([O-])C=C1CCCS1
InChIInChI=1S/C5H7NO2S/c7-6(8)4-5-2-1-3-9-5/h4H,1-3H2
InChIKeyIEPYWKVFCLYGPT-UHFFFAOYSA-N
XLogP1.63
TPSA43.14 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500145.18
LogP ≤ 51.63
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

(Z)-2-methylsulfanyl-1-nitropent-1-ene
CID 100914807
2-Ethylthio-1-nitrobutene
CID 53642910
(E)-2-ethylsulfanyl-1-nitrobut-1-ene
CID 88154084
2-Methylsulfanyl-1-nitropent-1-ene
CID 167673578
3-(2-Nitroethenyl)thiolane
CID 107133403
2-(2-Nitroethenyl)thiolane
CID 165646887

Frequently Asked Questions

What is the IUPAC name of 2-(nitromethylidene)thiolane?
The IUPAC name of 2-(nitromethylidene)thiolane (CID 91090683) is 2-(nitromethylidene)thiolane.
What is the SMILES notation for 2-(nitromethylidene)thiolane?
The canonical SMILES for 2-(nitromethylidene)thiolane is O=[N+]([O-])C=C1CCCS1.
What is the InChIKey of 2-(nitromethylidene)thiolane?
The InChIKey is IEPYWKVFCLYGPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H7NO2S/c7-6(8)4-5-2-1-3-9-5/h4H,1-3H2.
What are the key properties of 2-(nitromethylidene)thiolane?
2-(nitromethylidene)thiolane has a molecular weight of 145.18 g/mol, XLogP of 1.63, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(nitromethylidene)thiolane is sourced from PubChem (CID 91090683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).