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

C6H9NO2S — CID 107133403

IUPAC3-[(E)-2-nitroethenyl]thiolane
SMILESO=[N+]([O-])/C=C/C1CCSC1
InChIInChI=1S/C6H9NO2S/c8-7(9)3-1-6-2-4-10-5-6/h1,3,6H,2,4-5H2/b3-1+
InChIKeyGCQHIZUUPRTOKV-HNQUOIGGSA-N
MW159.21 g/mol
LogP1.53
Rot. Bonds2

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

3-[(E)-2-nitroethenyl]thiolane (PubChem CID 107133403) has the molecular formula C6H9NO2S and a molecular weight of 159.21 g/mol. Its IUPAC name is 3-[(E)-2-nitroethenyl]thiolane.

Molecular Properties

Compound Name3-[(E)-2-nitroethenyl]thiolane
PubChem CID107133403
Molecular FormulaC6H9NO2S
Molecular Weight159.21 g/mol
Exact Mass159.04
IUPAC Name3-[(E)-2-nitroethenyl]thiolane
SMILESO=[N+]([O-])/C=C/C1CCSC1
InChIInChI=1S/C6H9NO2S/c8-7(9)3-1-6-2-4-10-5-6/h1,3,6H,2,4-5H2/b3-1+
InChIKeyGCQHIZUUPRTOKV-HNQUOIGGSA-N
XLogP1.53
TPSA43.14 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500159.21
LogP ≤ 51.53
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

2-(Nitromethylidene)thiolane
CID 91090683
3-[(E)-2-nitroethenyl]-2,3-dihydrothiophene
CID 66807345
(2E)-4-(nitrosomethyl)-2-(nitrosomethylidene)thiolane
CID 156231320
(5Z)-4-ethyl-3-methylsulfanyl-5-(nitromethylidene)dithiolane
CID 101679027
3-(2-Nitroethenyl)thiane
CID 130518441
2-methyl-2-[(E)-2-nitroethenyl]thiolane
CID 131242101
2-(2-Nitroethenyl)thiolane
CID 165646887
2,2-Dimethyl-3-(2-nitroethenyl)thiolane
CID 165695816
3-(2-Nitroethenyl)-1lambda6-thiolane-1,1-dione
CID 165964643

Frequently Asked Questions

What is the IUPAC name of 3-[(E)-2-nitroethenyl]thiolane?
The IUPAC name of 3-[(E)-2-nitroethenyl]thiolane (CID 107133403) is 3-[(E)-2-nitroethenyl]thiolane.
What is the SMILES notation for 3-[(E)-2-nitroethenyl]thiolane?
The canonical SMILES for 3-[(E)-2-nitroethenyl]thiolane is O=[N+]([O-])/C=C/C1CCSC1.
What is the InChIKey of 3-[(E)-2-nitroethenyl]thiolane?
The InChIKey is GCQHIZUUPRTOKV-HNQUOIGGSA-N. The full InChI is InChI=1S/C6H9NO2S/c8-7(9)3-1-6-2-4-10-5-6/h1,3,6H,2,4-5H2/b3-1+.
What are the key properties of 3-[(E)-2-nitroethenyl]thiolane?
3-[(E)-2-nitroethenyl]thiolane has a molecular weight of 159.21 g/mol, XLogP of 1.53, 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]thiolane is sourced from PubChem (CID 107133403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).