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

C10H15N3O3S — CID 107772864

IUPAC3-[[6-(methylamino)-3-nitro-2-pyridinyl]sulfanyl]butan-2-ol
SMILESCNc1ccc([N+](=O)[O-])c(SC(C)C(C)O)n1
InChIInChI=1S/C10H15N3O3S/c1-6(14)7(2)17-10-8(13(15)16)4-5-9(11-3)12-10/h4-7,14H,1-3H3,(H,11,12)
InChIKeyOPLAZUPMVMPLSW-UHFFFAOYSA-N
MW257.31 g/mol
LogP1.89
Rot. Bonds5

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

3-[[6-(methylamino)-3-nitro-2-pyridinyl]sulfanyl]butan-2-ol (PubChem CID 107772864) has the molecular formula C10H15N3O3S and a molecular weight of 257.31 g/mol. Its IUPAC name is 3-[[6-(methylamino)-3-nitro-2-pyridinyl]sulfanyl]butan-2-ol.

Molecular Properties

Compound Name3-[[6-(methylamino)-3-nitro-2-pyridinyl]sulfanyl]butan-2-ol
PubChem CID107772864
Molecular FormulaC10H15N3O3S
Molecular Weight257.31 g/mol
Exact Mass257.08
IUPAC Name3-[[6-(methylamino)-3-nitro-2-pyridinyl]sulfanyl]butan-2-ol
SMILESCNc1ccc([N+](=O)[O-])c(SC(C)C(C)O)n1
InChIInChI=1S/C10H15N3O3S/c1-6(14)7(2)17-10-8(13(15)16)4-5-9(11-3)12-10/h4-7,14H,1-3H3,(H,11,12)
InChIKeyOPLAZUPMVMPLSW-UHFFFAOYSA-N
XLogP1.89
TPSA88.29 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.31
LogP ≤ 51.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-[(6-chloro-3-nitro-2-pyridinyl)sulfanyl]butan-2-ol
CID 107770921
3-[(6-methyl-5-nitro-2-pyridinyl)sulfanyl]butan-2-ol
CID 103764768
6-benzylsulfanyl-N-methyl-5-nitropyridin-2-amine
CID 80885163
6-chloro-2-(3-methylbutan-2-ylsulfanyl)-3-nitropyridine
CID 107751113
6-(3-methylbutan-2-ylsulfanyl)-5-nitropyridine-2-carboxylic acid
CID 107747311
6-butan-2-ylsulfanyl-5-nitro-N-propylpyridin-2-amine
CID 80888313
3-methyl-2-[[6-(methylamino)-3-nitro-2-pyridinyl]amino]butanamide
CID 106347453
6-[(3-ethyl-1,2,4-thiadiazol-5-yl)sulfanyl]-N-methyl-5-nitropyridin-2-amine
CID 80894200
N,N-dimethyl-5-[[6-(methylamino)-3-nitro-2-pyridinyl]sulfanyl]-1,3,4-thiadiazol-2-amine
CID 80883841
3-methyl-4-[[6-(methylamino)-3-nitro-2-pyridinyl]amino]butan-1-ol
CID 80850424
2-[(6-methyl-3-nitro-2-pyridinyl)sulfanyl]propan-1-ol
CID 115715221
N-methyl-5-nitro-6-(3-propan-2-ylpyrazol-1-yl)pyridin-2-amine
CID 80857066

Frequently Asked Questions

What is the IUPAC name of 3-[[6-(methylamino)-3-nitro-2-pyridinyl]sulfanyl]butan-2-ol?
The IUPAC name of 3-[[6-(methylamino)-3-nitro-2-pyridinyl]sulfanyl]butan-2-ol (CID 107772864) is 3-[[6-(methylamino)-3-nitro-2-pyridinyl]sulfanyl]butan-2-ol.
What is the SMILES notation for 3-[[6-(methylamino)-3-nitro-2-pyridinyl]sulfanyl]butan-2-ol?
The canonical SMILES for 3-[[6-(methylamino)-3-nitro-2-pyridinyl]sulfanyl]butan-2-ol is CNc1ccc([N+](=O)[O-])c(SC(C)C(C)O)n1.
What is the InChIKey of 3-[[6-(methylamino)-3-nitro-2-pyridinyl]sulfanyl]butan-2-ol?
The InChIKey is OPLAZUPMVMPLSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15N3O3S/c1-6(14)7(2)17-10-8(13(15)16)4-5-9(11-3)12-10/h4-7,14H,1-3H3,(H,11,12).
What are the key properties of 3-[[6-(methylamino)-3-nitro-2-pyridinyl]sulfanyl]butan-2-ol?
3-[[6-(methylamino)-3-nitro-2-pyridinyl]sulfanyl]butan-2-ol has a molecular weight of 257.31 g/mol, XLogP of 1.89, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[6-(methylamino)-3-nitro-2-pyridinyl]sulfanyl]butan-2-ol is sourced from PubChem (CID 107772864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).