3-[(3-nitro-4-pyridinyl)sulfanyl]butan-1-ol

C9H12N2O3S — CID 66136072

IUPAC3-[(3-nitro-4-pyridinyl)sulfanyl]butan-1-ol
SMILESCC(CCO)Sc1ccncc1[N+](=O)[O-]
InChIInChI=1S/C9H12N2O3S/c1-7(3-5-12)15-9-2-4-10-6-8(9)11(13)14/h2,4,6-7,12H,3,5H2,1H3
InChIKeyOQHOSDJLWKVNGG-UHFFFAOYSA-N
MW228.27 g/mol
LogP1.85
Rot. Bonds5

About 3-[(3-nitro-4-pyridinyl)sulfanyl]butan-1-ol

3-[(3-nitro-4-pyridinyl)sulfanyl]butan-1-ol (PubChem CID 66136072) has the molecular formula C9H12N2O3S and a molecular weight of 228.27 g/mol. Its IUPAC name is 3-[(3-nitro-4-pyridinyl)sulfanyl]butan-1-ol.

Molecular Properties

Compound Name3-[(3-nitro-4-pyridinyl)sulfanyl]butan-1-ol
PubChem CID66136072
Molecular FormulaC9H12N2O3S
Molecular Weight228.27 g/mol
Exact Mass228.06
IUPAC Name3-[(3-nitro-4-pyridinyl)sulfanyl]butan-1-ol
SMILESCC(CCO)Sc1ccncc1[N+](=O)[O-]
InChIInChI=1S/C9H12N2O3S/c1-7(3-5-12)15-9-2-4-10-6-8(9)11(13)14/h2,4,6-7,12H,3,5H2,1H3
InChIKeyOQHOSDJLWKVNGG-UHFFFAOYSA-N
XLogP1.85
TPSA76.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.27
LogP ≤ 51.85
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'}

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Related Compounds

3-[(4-methyl-5-nitro-2-pyridinyl)sulfanyl]butan-1-ol
CID 79175859
4-methyl-3-[(3-nitro-4-pyridinyl)amino]pentan-1-ol
CID 103703895
3-[(3-bromo-4-methyl-5-nitro-2-pyridinyl)sulfanyl]butan-1-ol
CID 104508159
3-[(7-nitro-2,3-dihydro-1,4-benzodioxin-6-yl)sulfanyl]butan-1-ol
CID 66137231
N-ethyl-3-(4-hydroxybutan-2-ylsulfanyl)-4-nitrobenzamide
CID 82988346
4,4-dimethyl-3-[(3-nitro-4-pyridinyl)amino]pentan-1-ol
CID 114177080
4-(4-methylphenyl)-3-nitropyridine
CID 59113375
4-(2-methylpropyl)-3-nitropyridine
CID 165439022
3-[(3-nitro-4-pyridinyl)-propan-2-ylamino]propan-1-ol
CID 61145730
3-(2-iodo-4-nitrophenyl)sulfanylbutan-1-ol
CID 66136319
3-[(5-nitro-1,3-thiazol-2-yl)sulfanyl]butan-1-ol
CID 102771198
3-(4-nitro-3-propan-2-yloxyphenyl)sulfanylbutan-1-ol
CID 83013490

Frequently Asked Questions

What is the IUPAC name of 3-[(3-nitro-4-pyridinyl)sulfanyl]butan-1-ol?
The IUPAC name of 3-[(3-nitro-4-pyridinyl)sulfanyl]butan-1-ol (CID 66136072) is 3-[(3-nitro-4-pyridinyl)sulfanyl]butan-1-ol.
What is the SMILES notation for 3-[(3-nitro-4-pyridinyl)sulfanyl]butan-1-ol?
The canonical SMILES for 3-[(3-nitro-4-pyridinyl)sulfanyl]butan-1-ol is CC(CCO)Sc1ccncc1[N+](=O)[O-].
What is the InChIKey of 3-[(3-nitro-4-pyridinyl)sulfanyl]butan-1-ol?
The InChIKey is OQHOSDJLWKVNGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N2O3S/c1-7(3-5-12)15-9-2-4-10-6-8(9)11(13)14/h2,4,6-7,12H,3,5H2,1H3.
What are the key properties of 3-[(3-nitro-4-pyridinyl)sulfanyl]butan-1-ol?
3-[(3-nitro-4-pyridinyl)sulfanyl]butan-1-ol has a molecular weight of 228.27 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 3-[(3-nitro-4-pyridinyl)sulfanyl]butan-1-ol is sourced from PubChem (CID 66136072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).