O-prop-2-enyl 3-nitropropanethioate

C6H9NO3S — CID 89145385

IUPACO-prop-2-enyl 3-nitropropanethioate
SMILESC=CCOC(=S)CC[N+](=O)[O-]
InChIInChI=1S/C6H9NO3S/c1-2-5-10-6(11)3-4-7(8)9/h2H,1,3-5H2
InChIKeyJIFLUNSEDLRUPG-UHFFFAOYSA-N
MW175.21 g/mol
LogP1.18
Rot. Bonds5

About O-prop-2-enyl 3-nitropropanethioate

O-prop-2-enyl 3-nitropropanethioate (PubChem CID 89145385) has the molecular formula C6H9NO3S and a molecular weight of 175.21 g/mol. Its IUPAC name is O-prop-2-enyl 3-nitropropanethioate.

Molecular Properties

Compound NameO-prop-2-enyl 3-nitropropanethioate
PubChem CID89145385
Molecular FormulaC6H9NO3S
Molecular Weight175.21 g/mol
Exact Mass175.03
IUPAC NameO-prop-2-enyl 3-nitropropanethioate
SMILESC=CCOC(=S)CC[N+](=O)[O-]
InChIInChI=1S/C6H9NO3S/c1-2-5-10-6(11)3-4-7(8)9/h2H,1,3-5H2
InChIKeyJIFLUNSEDLRUPG-UHFFFAOYSA-N
XLogP1.18
TPSA52.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500175.21
LogP ≤ 51.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

hydroxylamine;prop-2-enyl nitrate
CID 173242040
4-O-nitro 1-O-prop-2-enyl butanedioate
CID 174474916
2-nitro-3-oxo-3-prop-2-enoxypropanoic acid
CID 88839090
1,5-dinitropentan-3-one
CID 150801945
2-oxo-2-prop-2-enoxyacetate
CID 18533281
O-prop-2-enyl 2-methylprop-2-enethioate
CID 59050365
tetrakis(2-oxo-2-prop-2-enoxyacetate);titanium(4+)
CID 173131012
1-O-methyl 5-O-prop-2-enyl 2-nitropentanedioate
CID 10857293
prop-2-enyl 4-hydroxybutanoate
CID 11367059
carbamothioic S-acid;O-prop-2-enyl carbamothioate;titanium
CID 87288665
iodo prop-2-enyl carbonate
CID 87691823
bis(prop-2-enyl) carbonate;ethene
CID 87465968

Frequently Asked Questions

What is the IUPAC name of O-prop-2-enyl 3-nitropropanethioate?
The IUPAC name of O-prop-2-enyl 3-nitropropanethioate (CID 89145385) is O-prop-2-enyl 3-nitropropanethioate.
What is the SMILES notation for O-prop-2-enyl 3-nitropropanethioate?
The canonical SMILES for O-prop-2-enyl 3-nitropropanethioate is C=CCOC(=S)CC[N+](=O)[O-].
What is the InChIKey of O-prop-2-enyl 3-nitropropanethioate?
The InChIKey is JIFLUNSEDLRUPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9NO3S/c1-2-5-10-6(11)3-4-7(8)9/h2H,1,3-5H2.
What are the key properties of O-prop-2-enyl 3-nitropropanethioate?
O-prop-2-enyl 3-nitropropanethioate has a molecular weight of 175.21 g/mol, XLogP of 1.18, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for O-prop-2-enyl 3-nitropropanethioate is sourced from PubChem (CID 89145385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).