2-methyl-4-[(5-nitro-2-pyridinyl)sulfanyl]butan-2-ol

C10H14N2O3S — CID 2800808

IUPAC2-methyl-4-[(5-nitro-2-pyridinyl)sulfanyl]butan-2-ol
SMILESCC(C)(O)CCSc1ccc([N+](=O)[O-])cn1
InChIInChI=1S/C10H14N2O3S/c1-10(2,13)5-6-16-9-4-3-8(7-11-9)12(14)15/h3-4,7,13H,5-6H2,1-2H3
InChIKeyKDNIUADEGOKZBM-UHFFFAOYSA-N
MW242.30 g/mol
LogP2.24
Rot. Bonds5

About 2-methyl-4-[(5-nitro-2-pyridinyl)sulfanyl]butan-2-ol

2-methyl-4-[(5-nitro-2-pyridinyl)sulfanyl]butan-2-ol (PubChem CID 2800808) has the molecular formula C10H14N2O3S and a molecular weight of 242.30 g/mol. Its IUPAC name is 2-methyl-4-[(5-nitro-2-pyridinyl)sulfanyl]butan-2-ol.

Molecular Properties

Compound Name2-methyl-4-[(5-nitro-2-pyridinyl)sulfanyl]butan-2-ol
PubChem CID2800808
Molecular FormulaC10H14N2O3S
Molecular Weight242.30 g/mol
Exact Mass242.07
IUPAC Name2-methyl-4-[(5-nitro-2-pyridinyl)sulfanyl]butan-2-ol
SMILESCC(C)(O)CCSc1ccc([N+](=O)[O-])cn1
InChIInChI=1S/C10H14N2O3S/c1-10(2,13)5-6-16-9-4-3-8(7-11-9)12(14)15/h3-4,7,13H,5-6H2,1-2H3
InChIKeyKDNIUADEGOKZBM-UHFFFAOYSA-N
XLogP2.24
TPSA76.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.30
LogP ≤ 52.24
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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Frequently Asked Questions

What is the IUPAC name of 2-methyl-4-[(5-nitro-2-pyridinyl)sulfanyl]butan-2-ol?
The IUPAC name of 2-methyl-4-[(5-nitro-2-pyridinyl)sulfanyl]butan-2-ol (CID 2800808) is 2-methyl-4-[(5-nitro-2-pyridinyl)sulfanyl]butan-2-ol.
What is the SMILES notation for 2-methyl-4-[(5-nitro-2-pyridinyl)sulfanyl]butan-2-ol?
The canonical SMILES for 2-methyl-4-[(5-nitro-2-pyridinyl)sulfanyl]butan-2-ol is CC(C)(O)CCSc1ccc([N+](=O)[O-])cn1.
What is the InChIKey of 2-methyl-4-[(5-nitro-2-pyridinyl)sulfanyl]butan-2-ol?
The InChIKey is KDNIUADEGOKZBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14N2O3S/c1-10(2,13)5-6-16-9-4-3-8(7-11-9)12(14)15/h3-4,7,13H,5-6H2,1-2H3.
What are the key properties of 2-methyl-4-[(5-nitro-2-pyridinyl)sulfanyl]butan-2-ol?
2-methyl-4-[(5-nitro-2-pyridinyl)sulfanyl]butan-2-ol has a molecular weight of 242.30 g/mol, XLogP of 2.24, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-[(5-nitro-2-pyridinyl)sulfanyl]butan-2-ol is sourced from PubChem (CID 2800808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).