3-(2-nitroethyl)thiolane 1,1-dioxide

C6H11NO4S — CID 105446926

IUPAC3-(2-nitroethyl)thiolane 1,1-dioxide
SMILESO=[N+]([O-])CCC1CCS(=O)(=O)C1
InChIInChI=1S/C6H11NO4S/c8-7(9)3-1-6-2-4-12(10,11)5-6/h6H,1-5H2
InChIKeySREDIYBLSPWKAY-UHFFFAOYSA-N
MW193.22 g/mol
LogP0.09
Rot. Bonds3

About 3-(2-nitroethyl)thiolane 1,1-dioxide

3-(2-nitroethyl)thiolane 1,1-dioxide (PubChem CID 105446926) has the molecular formula C6H11NO4S and a molecular weight of 193.22 g/mol. Its IUPAC name is 3-(2-nitroethyl)thiolane 1,1-dioxide.

Molecular Properties

Compound Name3-(2-nitroethyl)thiolane 1,1-dioxide
PubChem CID105446926
Molecular FormulaC6H11NO4S
Molecular Weight193.22 g/mol
Exact Mass193.04
IUPAC Name3-(2-nitroethyl)thiolane 1,1-dioxide
SMILESO=[N+]([O-])CCC1CCS(=O)(=O)C1
InChIInChI=1S/C6H11NO4S/c8-7(9)3-1-6-2-4-12(10,11)5-6/h6H,1-5H2
InChIKeySREDIYBLSPWKAY-UHFFFAOYSA-N
XLogP0.09
TPSA77.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500193.22
LogP ≤ 50.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

(3S)-3-(nitromethyl)thiolane 1,1-dioxide
CID 7298984
2-[(3S)-1,1-dioxothiolan-3-yl]ethanol
CID 39871724
2-nitroethylcyclohexane
CID 11126523
3-[(3S)-1,1-dioxothiolan-3-yl]propanenitrile
CID 52904792
2-[(3R)-1,1-dioxothiolan-3-yl]-N-methylethanamine
CID 94460979
2-[(3S)-1,1-dioxothiolan-3-yl]-N-methylethanamine
CID 94460980
4-(1,1-dioxothiolan-3-yl)-2-methylbutan-2-ol
CID 84739893
N-[2-(1,1-dioxothiolan-3-yl)ethyl]-2,2-difluoroethanamine
CID 115407013
3-(2-nitropropyl)thiane 1,1-dioxide
CID 105477643
4-chloro-N-[(1,1-dioxothiolan-3-yl)methyl]-2-nitroaniline
CID 47157036
methyl N-[2-(1,1-dioxothiolan-3-yl)ethyl]carbamate
CID 110722962
2-bromo-N-[(1,1-dioxothiolan-3-yl)methyl]-5-methyl-4-nitroaniline
CID 103269379

Frequently Asked Questions

What is the IUPAC name of 3-(2-nitroethyl)thiolane 1,1-dioxide?
The IUPAC name of 3-(2-nitroethyl)thiolane 1,1-dioxide (CID 105446926) is 3-(2-nitroethyl)thiolane 1,1-dioxide.
What is the SMILES notation for 3-(2-nitroethyl)thiolane 1,1-dioxide?
The canonical SMILES for 3-(2-nitroethyl)thiolane 1,1-dioxide is O=[N+]([O-])CCC1CCS(=O)(=O)C1.
What is the InChIKey of 3-(2-nitroethyl)thiolane 1,1-dioxide?
The InChIKey is SREDIYBLSPWKAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H11NO4S/c8-7(9)3-1-6-2-4-12(10,11)5-6/h6H,1-5H2.
What are the key properties of 3-(2-nitroethyl)thiolane 1,1-dioxide?
3-(2-nitroethyl)thiolane 1,1-dioxide has a molecular weight of 193.22 g/mol, XLogP of 0.09, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-nitroethyl)thiolane 1,1-dioxide is sourced from PubChem (CID 105446926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).