3-(6-methoxy-5-nitro-3-pyridinyl)prop-2-yne-1-thiol

C9H8N2O3S — CID 169487168

IUPAC3-(6-methoxy-5-nitro-3-pyridinyl)prop-2-yne-1-thiol
SMILESCOc1ncc(C#CCS)cc1[N+](=O)[O-]
InChIInChI=1S/C9H8N2O3S/c1-14-9-8(11(12)13)5-7(6-10-9)3-2-4-15/h5-6,15H,4H2,1H3
InChIKeyZWNQITTULPDWBK-UHFFFAOYSA-N
MW224.24 g/mol
LogP1.28
Rot. Bonds2

About 3-(6-methoxy-5-nitro-3-pyridinyl)prop-2-yne-1-thiol

3-(6-methoxy-5-nitro-3-pyridinyl)prop-2-yne-1-thiol (PubChem CID 169487168) has the molecular formula C9H8N2O3S and a molecular weight of 224.24 g/mol. Its IUPAC name is 3-(6-methoxy-5-nitro-3-pyridinyl)prop-2-yne-1-thiol.

Molecular Properties

Compound Name3-(6-methoxy-5-nitro-3-pyridinyl)prop-2-yne-1-thiol
PubChem CID169487168
Molecular FormulaC9H8N2O3S
Molecular Weight224.24 g/mol
Exact Mass224.03
IUPAC Name3-(6-methoxy-5-nitro-3-pyridinyl)prop-2-yne-1-thiol
SMILESCOc1ncc(C#CCS)cc1[N+](=O)[O-]
InChIInChI=1S/C9H8N2O3S/c1-14-9-8(11(12)13)5-7(6-10-9)3-2-4-15/h5-6,15H,4H2,1H3
InChIKeyZWNQITTULPDWBK-UHFFFAOYSA-N
XLogP1.28
TPSA65.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.24
LogP ≤ 51.28
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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

3-(6-methoxy-4-methyl-5-nitro-3-pyridinyl)prop-2-yne-1-thiol
CID 169487428
4-(6-methoxy-5-nitro-3-pyridinyl)but-3-ene-1-thiol
CID 170478942
CID 88875877
CID 88875877
5-chloro-2-methoxy-3-nitropyridine chloride
CID 164593887
3-(5-chloro-3-nitro-2-pyridinyl)prop-2-yne-1-thiol
CID 169486893
6-methoxy-5-nitropyridine-3-carboxylic acid
CID 79001953
(6-methoxy-5-nitro-3-pyridinyl)hydrazine
CID 169171499
ethyl 4-(6-amino-5-nitro-3-pyridinyl)but-3-ynoate
CID 170471739
methyl 6-methoxy-5-nitropyridine-3-carboxylate
CID 2746880
3-(2-amino-5-methoxy-3-nitrophenyl)prop-2-yne-1-thiol
CID 169487426
methyl 4-(6-cyano-5-nitro-3-pyridinyl)but-3-ynoate
CID 170470172
5-(2,6-dichlorophenyl)-2-methoxy-3-nitropyridine
CID 133087485

Frequently Asked Questions

What is the IUPAC name of 3-(6-methoxy-5-nitro-3-pyridinyl)prop-2-yne-1-thiol?
The IUPAC name of 3-(6-methoxy-5-nitro-3-pyridinyl)prop-2-yne-1-thiol (CID 169487168) is 3-(6-methoxy-5-nitro-3-pyridinyl)prop-2-yne-1-thiol.
What is the SMILES notation for 3-(6-methoxy-5-nitro-3-pyridinyl)prop-2-yne-1-thiol?
The canonical SMILES for 3-(6-methoxy-5-nitro-3-pyridinyl)prop-2-yne-1-thiol is COc1ncc(C#CCS)cc1[N+](=O)[O-].
What is the InChIKey of 3-(6-methoxy-5-nitro-3-pyridinyl)prop-2-yne-1-thiol?
The InChIKey is ZWNQITTULPDWBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8N2O3S/c1-14-9-8(11(12)13)5-7(6-10-9)3-2-4-15/h5-6,15H,4H2,1H3.
What are the key properties of 3-(6-methoxy-5-nitro-3-pyridinyl)prop-2-yne-1-thiol?
3-(6-methoxy-5-nitro-3-pyridinyl)prop-2-yne-1-thiol has a molecular weight of 224.24 g/mol, XLogP of 1.28, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(6-methoxy-5-nitro-3-pyridinyl)prop-2-yne-1-thiol is sourced from PubChem (CID 169487168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).