2-[(2-nitro-3-pyridinyl)oxymethyl]prop-2-ene-1-thiol

C9H10N2O3S — CID 103073721

IUPAC2-[(2-nitro-3-pyridinyl)oxymethyl]prop-2-ene-1-thiol
SMILESC=C(CS)COc1cccnc1[N+](=O)[O-]
InChIInChI=1S/C9H10N2O3S/c1-7(6-15)5-14-8-3-2-4-10-9(8)11(12)13/h2-4,15H,1,5-6H2
InChIKeyMAOFMVZIAFTSRP-UHFFFAOYSA-N
MW226.26 g/mol
LogP1.85
Rot. Bonds5

About 2-[(2-nitro-3-pyridinyl)oxymethyl]prop-2-ene-1-thiol

2-[(2-nitro-3-pyridinyl)oxymethyl]prop-2-ene-1-thiol (PubChem CID 103073721) has the molecular formula C9H10N2O3S and a molecular weight of 226.26 g/mol. Its IUPAC name is 2-[(2-nitro-3-pyridinyl)oxymethyl]prop-2-ene-1-thiol.

Molecular Properties

Compound Name2-[(2-nitro-3-pyridinyl)oxymethyl]prop-2-ene-1-thiol
PubChem CID103073721
Molecular FormulaC9H10N2O3S
Molecular Weight226.26 g/mol
Exact Mass226.04
IUPAC Name2-[(2-nitro-3-pyridinyl)oxymethyl]prop-2-ene-1-thiol
SMILESC=C(CS)COc1cccnc1[N+](=O)[O-]
InChIInChI=1S/C9H10N2O3S/c1-7(6-15)5-14-8-3-2-4-10-9(8)11(12)13/h2-4,15H,1,5-6H2
InChIKeyMAOFMVZIAFTSRP-UHFFFAOYSA-N
XLogP1.85
TPSA65.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.26
LogP ≤ 51.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

2-[(2-bromo-3-nitrophenoxy)methyl]prop-2-ene-1-thiol
CID 103073868
2-[(2-nitro-3-pyridinyl)oxy]-N,N-bis(prop-2-enyl)acetamide
CID 52890111
N-(2-hydroxyethyl)-2-[(2-nitro-3-pyridinyl)oxy]acetamide
CID 43509914
N-cyclopropyl-2-[(2-nitro-3-pyridinyl)oxy]acetamide
CID 3578333
3-methoxy-2-nitropyridine
CID 556063
N-(2-methylpropyl)-2-[(2-nitro-3-pyridinyl)oxy]acetamide
CID 3895625
3-(cyclopropylmethoxy)-2-nitropyridine
CID 90078181
1-chloro-3-[(2-nitro-3-pyridinyl)oxy]propan-2-ol
CID 112560608
1-(3,4-difluorophenyl)-2-[(2-nitro-3-pyridinyl)oxy]ethanone
CID 18077402
2-[(2-nitro-3-pyridinyl)oxy]-N-(propan-2-ylcarbamoyl)acetamide
CID 3493079
N-benzhydryl-N-methyl-2-[(2-nitro-3-pyridinyl)oxy]acetamide
CID 29347080
3-decoxy-2-nitropyridine
CID 152620226

Frequently Asked Questions

What is the IUPAC name of 2-[(2-nitro-3-pyridinyl)oxymethyl]prop-2-ene-1-thiol?
The IUPAC name of 2-[(2-nitro-3-pyridinyl)oxymethyl]prop-2-ene-1-thiol (CID 103073721) is 2-[(2-nitro-3-pyridinyl)oxymethyl]prop-2-ene-1-thiol.
What is the SMILES notation for 2-[(2-nitro-3-pyridinyl)oxymethyl]prop-2-ene-1-thiol?
The canonical SMILES for 2-[(2-nitro-3-pyridinyl)oxymethyl]prop-2-ene-1-thiol is C=C(CS)COc1cccnc1[N+](=O)[O-].
What is the InChIKey of 2-[(2-nitro-3-pyridinyl)oxymethyl]prop-2-ene-1-thiol?
The InChIKey is MAOFMVZIAFTSRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10N2O3S/c1-7(6-15)5-14-8-3-2-4-10-9(8)11(12)13/h2-4,15H,1,5-6H2.
What are the key properties of 2-[(2-nitro-3-pyridinyl)oxymethyl]prop-2-ene-1-thiol?
2-[(2-nitro-3-pyridinyl)oxymethyl]prop-2-ene-1-thiol has a molecular weight of 226.26 g/mol, XLogP of 1.85, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-nitro-3-pyridinyl)oxymethyl]prop-2-ene-1-thiol is sourced from PubChem (CID 103073721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).