3-[(6-chloro-3-nitro-2-pyridinyl)sulfanyl]butan-2-ol

C9H11ClN2O3S — CID 107770921

IUPAC3-[(6-chloro-3-nitro-2-pyridinyl)sulfanyl]butan-2-ol
SMILESCC(O)C(C)Sc1nc(Cl)ccc1[N+](=O)[O-]
InChIInChI=1S/C9H11ClN2O3S/c1-5(13)6(2)16-9-7(12(14)15)3-4-8(10)11-9/h3-6,13H,1-2H3
InChIKeyUHMSQNBSPTYWGF-UHFFFAOYSA-N
MW262.72 g/mol
LogP2.50
Rot. Bonds4

About 3-[(6-chloro-3-nitro-2-pyridinyl)sulfanyl]butan-2-ol

3-[(6-chloro-3-nitro-2-pyridinyl)sulfanyl]butan-2-ol (PubChem CID 107770921) has the molecular formula C9H11ClN2O3S and a molecular weight of 262.72 g/mol. Its IUPAC name is 3-[(6-chloro-3-nitro-2-pyridinyl)sulfanyl]butan-2-ol.

Molecular Properties

Compound Name3-[(6-chloro-3-nitro-2-pyridinyl)sulfanyl]butan-2-ol
PubChem CID107770921
Molecular FormulaC9H11ClN2O3S
Molecular Weight262.72 g/mol
Exact Mass262.02
IUPAC Name3-[(6-chloro-3-nitro-2-pyridinyl)sulfanyl]butan-2-ol
SMILESCC(O)C(C)Sc1nc(Cl)ccc1[N+](=O)[O-]
InChIInChI=1S/C9H11ClN2O3S/c1-5(13)6(2)16-9-7(12(14)15)3-4-8(10)11-9/h3-6,13H,1-2H3
InChIKeyUHMSQNBSPTYWGF-UHFFFAOYSA-N
XLogP2.50
TPSA76.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.72
LogP ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

6-chloro-2-(3-methylbutan-2-ylsulfanyl)-3-nitropyridine
CID 107751113
3-[[6-(methylamino)-3-nitro-2-pyridinyl]sulfanyl]butan-2-ol
CID 107772864
3-[(6-methyl-5-nitro-2-pyridinyl)sulfanyl]butan-2-ol
CID 103764768
6-(3-methylbutan-2-ylsulfanyl)-5-nitropyridine-2-carboxylic acid
CID 107747311
6-chloro-3-nitro-2-propan-2-ylpyridine
CID 79079026
1-[(6-chloro-3-nitro-2-pyridinyl)-methylamino]propan-2-ol
CID 62337373
6-chloro-2-(2,5-dichlorophenyl)sulfanyl-3-nitropyridine
CID 43260475
2-benzylsulfanyl-6-chloro-3-nitropyridine
CID 43260471
2-[(6-methyl-3-nitro-2-pyridinyl)sulfanyl]propan-1-ol
CID 115715221
2-[(6-chloro-3-nitro-2-pyridinyl)amino]propan-1-ol
CID 43500336
6-chloro-2-iodo-3-nitropyridine
CID 130882718
2-(4-chlorobutan-2-ylsulfanyl)-6-methyl-3-nitropyridine
CID 81136329

Frequently Asked Questions

What is the IUPAC name of 3-[(6-chloro-3-nitro-2-pyridinyl)sulfanyl]butan-2-ol?
The IUPAC name of 3-[(6-chloro-3-nitro-2-pyridinyl)sulfanyl]butan-2-ol (CID 107770921) is 3-[(6-chloro-3-nitro-2-pyridinyl)sulfanyl]butan-2-ol.
What is the SMILES notation for 3-[(6-chloro-3-nitro-2-pyridinyl)sulfanyl]butan-2-ol?
The canonical SMILES for 3-[(6-chloro-3-nitro-2-pyridinyl)sulfanyl]butan-2-ol is CC(O)C(C)Sc1nc(Cl)ccc1[N+](=O)[O-].
What is the InChIKey of 3-[(6-chloro-3-nitro-2-pyridinyl)sulfanyl]butan-2-ol?
The InChIKey is UHMSQNBSPTYWGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11ClN2O3S/c1-5(13)6(2)16-9-7(12(14)15)3-4-8(10)11-9/h3-6,13H,1-2H3.
What are the key properties of 3-[(6-chloro-3-nitro-2-pyridinyl)sulfanyl]butan-2-ol?
3-[(6-chloro-3-nitro-2-pyridinyl)sulfanyl]butan-2-ol has a molecular weight of 262.72 g/mol, XLogP of 2.50, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(6-chloro-3-nitro-2-pyridinyl)sulfanyl]butan-2-ol is sourced from PubChem (CID 107770921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).