thiiran-2-ylmethyl nitrate

C3H5NO3S — CID 11194356

IUPACthiiran-2-ylmethyl nitrate
SMILESO=[N+]([O-])OCC1CS1
InChIInChI=1S/C3H5NO3S/c5-4(6)7-1-3-2-8-3/h3H,1-2H2
InChIKeyVOPGNSZLECWHSX-UHFFFAOYSA-N
MW135.14 g/mol
LogP0.31
Rot. Bonds3

About thiiran-2-ylmethyl nitrate

thiiran-2-ylmethyl nitrate (PubChem CID 11194356) has the molecular formula C3H5NO3S and a molecular weight of 135.14 g/mol. Its IUPAC name is thiiran-2-ylmethyl nitrate.

Molecular Properties

Compound Namethiiran-2-ylmethyl nitrate
PubChem CID11194356
Molecular FormulaC3H5NO3S
Molecular Weight135.14 g/mol
Exact Mass135.00
IUPAC Namethiiran-2-ylmethyl nitrate
SMILESO=[N+]([O-])OCC1CS1
InChIInChI=1S/C3H5NO3S/c5-4(6)7-1-3-2-8-3/h3H,1-2H2
InChIKeyVOPGNSZLECWHSX-UHFFFAOYSA-N
XLogP0.31
TPSA52.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500135.14
LogP ≤ 50.31
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'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

[4-(aminomethyl)cyclohexyl]methyl nitrate
CID 22106779
(2,2,5,5-tetramethylpyrrolidin-3-yl)methyl nitrate
CID 141421485
2-(dithiolan-3-yl)ethyl nitrate
CID 11264045
[1-hydroxy-2,2,5,5-tetramethyl-4-(nitrooxymethyl)pyrrolidin-3-yl]methyl nitrate
CID 126759936
[3-(aminomethyl)cyclohexyl]methyl nitrate;hydrochloride
CID 22106809
[(2R,3R,4S,5R,6S)-3,6-dihydroxy-4,5-dinitrooxyoxan-2-yl]methyl nitrate
CID 138394254
[(3aR,6S,6aR)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]methyl nitrate
CID 156874466
copper;ethyl nitrate
CID 146280081
[(3R,4S,5R)-4,5-dimethyl-4-nitrooxolan-3-yl]methyl nitrate
CID 177409786
[4-[(3-amino-3-methylbutanoyl)amino]cyclohexyl]methyl nitrate
CID 67929893
2-cyclohexylethyl nitrate
CID 57206910
[2-[4,5-dinitrooxy-2-(nitrooxymethyl)-6-[4,5,6-trinitrooxy-2-(nitrooxymethyl)oxan-3-yl]oxyoxan-3-yl]oxy-3,5-dinitrooxy-6-(nitrooxymethyl)oxan-4-yl] nitrate
CID 74981698

Frequently Asked Questions

What is the IUPAC name of thiiran-2-ylmethyl nitrate?
The IUPAC name of thiiran-2-ylmethyl nitrate (CID 11194356) is thiiran-2-ylmethyl nitrate.
What is the SMILES notation for thiiran-2-ylmethyl nitrate?
The canonical SMILES for thiiran-2-ylmethyl nitrate is O=[N+]([O-])OCC1CS1.
What is the InChIKey of thiiran-2-ylmethyl nitrate?
The InChIKey is VOPGNSZLECWHSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H5NO3S/c5-4(6)7-1-3-2-8-3/h3H,1-2H2.
What are the key properties of thiiran-2-ylmethyl nitrate?
thiiran-2-ylmethyl nitrate has a molecular weight of 135.14 g/mol, XLogP of 0.31, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for thiiran-2-ylmethyl nitrate is sourced from PubChem (CID 11194356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).