3-(6-methoxy-4-methyl-5-nitro-3-pyridinyl)prop-2-yne-1-thiol

C10H10N2O3S — CID 169487428

IUPAC3-(6-methoxy-4-methyl-5-nitro-3-pyridinyl)prop-2-yne-1-thiol
SMILESCOc1ncc(C#CCS)c(C)c1[N+](=O)[O-]
InChIInChI=1S/C10H10N2O3S/c1-7-8(4-3-5-16)6-11-10(15-2)9(7)12(13)14/h6,16H,5H2,1-2H3
InChIKeyPXWHYAXBXRRSBW-UHFFFAOYSA-N
MW238.27 g/mol
LogP1.59
Rot. Bonds2

About 3-(6-methoxy-4-methyl-5-nitro-3-pyridinyl)prop-2-yne-1-thiol

3-(6-methoxy-4-methyl-5-nitro-3-pyridinyl)prop-2-yne-1-thiol (PubChem CID 169487428) has the molecular formula C10H10N2O3S and a molecular weight of 238.27 g/mol. Its IUPAC name is 3-(6-methoxy-4-methyl-5-nitro-3-pyridinyl)prop-2-yne-1-thiol.

Molecular Properties

Compound Name3-(6-methoxy-4-methyl-5-nitro-3-pyridinyl)prop-2-yne-1-thiol
PubChem CID169487428
Molecular FormulaC10H10N2O3S
Molecular Weight238.27 g/mol
Exact Mass238.04
IUPAC Name3-(6-methoxy-4-methyl-5-nitro-3-pyridinyl)prop-2-yne-1-thiol
SMILESCOc1ncc(C#CCS)c(C)c1[N+](=O)[O-]
InChIInChI=1S/C10H10N2O3S/c1-7-8(4-3-5-16)6-11-10(15-2)9(7)12(13)14/h6,16H,5H2,1-2H3
InChIKeyPXWHYAXBXRRSBW-UHFFFAOYSA-N
XLogP1.59
TPSA65.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.27
LogP ≤ 51.59
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

2-methoxy-4,5-dimethyl-3-nitropyridine
CID 118881791
3-(6-methoxy-5-nitro-3-pyridinyl)prop-2-yne-1-thiol
CID 169487168
2-methoxy-4-methyl-3-nitro-5-propylpyridine
CID 146699888
5-(4-bromobut-1-ynyl)-4-methyl-3-nitropyridin-2-amine
CID 170466786
5-(4-chlorobut-1-ynyl)-4-methyl-3-nitropyridin-2-amine
CID 170468411
4-bromo-1-(6-methoxy-4-methyl-5-nitro-3-pyridinyl)butane-1,2-diol
CID 171892914
5-(4-bromobut-1-ynyl)-2-chloro-4-methyl-3-nitropyridine
CID 170466692
ethyl 3,4-dihydroxy-4-(6-methoxy-4-methyl-5-nitro-3-pyridinyl)butanoate
CID 171898287
3-(4-methyl-2-nitrophenyl)prop-2-yne-1-thiol
CID 169487001
[2-methoxy-3-nitro-5-(trifluoromethoxy)-4-pyridinyl]methanol
CID 134682011
ethyl 4-chloro-6-methoxy-5-nitropyridine-3-carboxylate
CID 59225794
3-(2-amino-5-methoxy-3-nitrophenyl)prop-2-yne-1-thiol
CID 169487426

Frequently Asked Questions

What is the IUPAC name of 3-(6-methoxy-4-methyl-5-nitro-3-pyridinyl)prop-2-yne-1-thiol?
The IUPAC name of 3-(6-methoxy-4-methyl-5-nitro-3-pyridinyl)prop-2-yne-1-thiol (CID 169487428) is 3-(6-methoxy-4-methyl-5-nitro-3-pyridinyl)prop-2-yne-1-thiol.
What is the SMILES notation for 3-(6-methoxy-4-methyl-5-nitro-3-pyridinyl)prop-2-yne-1-thiol?
The canonical SMILES for 3-(6-methoxy-4-methyl-5-nitro-3-pyridinyl)prop-2-yne-1-thiol is COc1ncc(C#CCS)c(C)c1[N+](=O)[O-].
What is the InChIKey of 3-(6-methoxy-4-methyl-5-nitro-3-pyridinyl)prop-2-yne-1-thiol?
The InChIKey is PXWHYAXBXRRSBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10N2O3S/c1-7-8(4-3-5-16)6-11-10(15-2)9(7)12(13)14/h6,16H,5H2,1-2H3.
What are the key properties of 3-(6-methoxy-4-methyl-5-nitro-3-pyridinyl)prop-2-yne-1-thiol?
3-(6-methoxy-4-methyl-5-nitro-3-pyridinyl)prop-2-yne-1-thiol has a molecular weight of 238.27 g/mol, XLogP of 1.59, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(6-methoxy-4-methyl-5-nitro-3-pyridinyl)prop-2-yne-1-thiol is sourced from PubChem (CID 169487428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).