4-(6-methoxy-5-nitro-3-pyridinyl)but-3-ene-1-thiol

C10H12N2O3S — CID 170478942

IUPAC4-(6-methoxy-5-nitro-3-pyridinyl)but-3-ene-1-thiol
SMILESCOc1ncc(C=CCCS)cc1[N+](=O)[O-]
InChIInChI=1S/C10H12N2O3S/c1-15-10-9(12(13)14)6-8(7-11-10)4-2-3-5-16/h2,4,6-7,16H,3,5H2,1H3
InChIKeyFXJXSXPMOARPBM-UHFFFAOYSA-N
MW240.28 g/mol
LogP2.33
Rot. Bonds5

About 4-(6-methoxy-5-nitro-3-pyridinyl)but-3-ene-1-thiol

4-(6-methoxy-5-nitro-3-pyridinyl)but-3-ene-1-thiol (PubChem CID 170478942) has the molecular formula C10H12N2O3S and a molecular weight of 240.28 g/mol. Its IUPAC name is 4-(6-methoxy-5-nitro-3-pyridinyl)but-3-ene-1-thiol.

Molecular Properties

Compound Name4-(6-methoxy-5-nitro-3-pyridinyl)but-3-ene-1-thiol
PubChem CID170478942
Molecular FormulaC10H12N2O3S
Molecular Weight240.28 g/mol
Exact Mass240.06
IUPAC Name4-(6-methoxy-5-nitro-3-pyridinyl)but-3-ene-1-thiol
SMILESCOc1ncc(C=CCCS)cc1[N+](=O)[O-]
InChIInChI=1S/C10H12N2O3S/c1-15-10-9(12(13)14)6-8(7-11-10)4-2-3-5-16/h2,4,6-7,16H,3,5H2,1H3
InChIKeyFXJXSXPMOARPBM-UHFFFAOYSA-N
XLogP2.33
TPSA65.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.28
LogP ≤ 52.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'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

4-(4-methyl-3-nitrophenyl)but-3-ene-1-thiol
CID 170478776
3-(6-methyl-5-nitro-3-pyridinyl)prop-2-ene-1-thiol
CID 169455515
4-[4-(methylamino)-3-nitrophenyl]but-3-ene-1-thiol
CID 170478935
2-methyl-3-nitro-5-(4-sulfanylbut-1-enyl)benzoic acid
CID 170479257
4-(4-fluoro-3-nitrophenyl)but-3-ene-1-thiol
CID 170478745
3-(6-methoxy-5-nitro-3-pyridinyl)prop-2-yne-1-thiol
CID 169487168
(6-methoxy-5-nitro-3-pyridinyl)hydrazine
CID 169171499
CID 88875877
CID 88875877
5-(4-bromobut-1-enyl)-2-methyl-3-nitropyridine
CID 170497793
5-chloro-2-methoxy-3-nitropyridine chloride
CID 164593887
N-methyl-4-(6-methyl-5-nitro-3-pyridinyl)but-3-en-1-amine
CID 170496101
6-methoxy-5-nitropyridine-3-carboxylic acid
CID 79001953

Frequently Asked Questions

What is the IUPAC name of 4-(6-methoxy-5-nitro-3-pyridinyl)but-3-ene-1-thiol?
The IUPAC name of 4-(6-methoxy-5-nitro-3-pyridinyl)but-3-ene-1-thiol (CID 170478942) is 4-(6-methoxy-5-nitro-3-pyridinyl)but-3-ene-1-thiol.
What is the SMILES notation for 4-(6-methoxy-5-nitro-3-pyridinyl)but-3-ene-1-thiol?
The canonical SMILES for 4-(6-methoxy-5-nitro-3-pyridinyl)but-3-ene-1-thiol is COc1ncc(C=CCCS)cc1[N+](=O)[O-].
What is the InChIKey of 4-(6-methoxy-5-nitro-3-pyridinyl)but-3-ene-1-thiol?
The InChIKey is FXJXSXPMOARPBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12N2O3S/c1-15-10-9(12(13)14)6-8(7-11-10)4-2-3-5-16/h2,4,6-7,16H,3,5H2,1H3.
What are the key properties of 4-(6-methoxy-5-nitro-3-pyridinyl)but-3-ene-1-thiol?
4-(6-methoxy-5-nitro-3-pyridinyl)but-3-ene-1-thiol has a molecular weight of 240.28 g/mol, XLogP of 2.33, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(6-methoxy-5-nitro-3-pyridinyl)but-3-ene-1-thiol is sourced from PubChem (CID 170478942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).