3-[(4-methyl-5-nitro-2-pyridinyl)sulfanyl]butan-1-ol

C10H14N2O3S — CID 79175859

IUPAC3-[(4-methyl-5-nitro-2-pyridinyl)sulfanyl]butan-1-ol
SMILESCc1cc(SC(C)CCO)ncc1[N+](=O)[O-]
InChIInChI=1S/C10H14N2O3S/c1-7-5-10(16-8(2)3-4-13)11-6-9(7)12(14)15/h5-6,8,13H,3-4H2,1-2H3
InChIKeyJPMJZDMSHSQFNO-UHFFFAOYSA-N
MW242.30 g/mol
LogP2.16
Rot. Bonds5

About 3-[(4-methyl-5-nitro-2-pyridinyl)sulfanyl]butan-1-ol

3-[(4-methyl-5-nitro-2-pyridinyl)sulfanyl]butan-1-ol (PubChem CID 79175859) has the molecular formula C10H14N2O3S and a molecular weight of 242.30 g/mol. Its IUPAC name is 3-[(4-methyl-5-nitro-2-pyridinyl)sulfanyl]butan-1-ol.

Molecular Properties

Compound Name3-[(4-methyl-5-nitro-2-pyridinyl)sulfanyl]butan-1-ol
PubChem CID79175859
Molecular FormulaC10H14N2O3S
Molecular Weight242.30 g/mol
Exact Mass242.07
IUPAC Name3-[(4-methyl-5-nitro-2-pyridinyl)sulfanyl]butan-1-ol
SMILESCc1cc(SC(C)CCO)ncc1[N+](=O)[O-]
InChIInChI=1S/C10H14N2O3S/c1-7-5-10(16-8(2)3-4-13)11-6-9(7)12(14)15/h5-6,8,13H,3-4H2,1-2H3
InChIKeyJPMJZDMSHSQFNO-UHFFFAOYSA-N
XLogP2.16
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 ≤ 52.16
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

2-[(4-methyl-5-nitro-2-pyridinyl)sulfanyl]propan-1-ol
CID 115669183
3-[(3-bromo-4-methyl-5-nitro-2-pyridinyl)sulfanyl]butan-1-ol
CID 104508159
3-[(3-nitro-4-pyridinyl)sulfanyl]butan-1-ol
CID 66136072
2-[1-(2-fluorophenyl)ethylsulfanyl]-4-methyl-5-nitropyridine
CID 133343083
3-[(5-nitro-1,3-thiazol-2-yl)sulfanyl]butan-1-ol
CID 102771198
[4-methyl-5-[(4-methyl-5-nitro-2-pyridinyl)sulfanyl]-1,2,4-triazol-3-yl]methanol
CID 133385396
1-(4-methyl-5-nitro-2-pyridinyl)ethanone
CID 59855834
2-acetamido-3-[(4-methyl-5-nitro-2-pyridinyl)sulfanyl]propanoic acid
CID 107768334
2-(3,5-difluorophenyl)sulfanyl-4-methyl-5-nitropyridine
CID 164944587
3-[5-[(1R)-1-hydroxyethyl]-3-nitrothiophen-2-yl]sulfanylbutan-1-ol
CID 103942547
3-[(7-nitro-2,3-dihydro-1,4-benzodioxin-6-yl)sulfanyl]butan-1-ol
CID 66137231
(3R)-3-[(5-nitro-2-pyridinyl)disulfanyl]butan-1-ol
CID 126748954

Frequently Asked Questions

What is the IUPAC name of 3-[(4-methyl-5-nitro-2-pyridinyl)sulfanyl]butan-1-ol?
The IUPAC name of 3-[(4-methyl-5-nitro-2-pyridinyl)sulfanyl]butan-1-ol (CID 79175859) is 3-[(4-methyl-5-nitro-2-pyridinyl)sulfanyl]butan-1-ol.
What is the SMILES notation for 3-[(4-methyl-5-nitro-2-pyridinyl)sulfanyl]butan-1-ol?
The canonical SMILES for 3-[(4-methyl-5-nitro-2-pyridinyl)sulfanyl]butan-1-ol is Cc1cc(SC(C)CCO)ncc1[N+](=O)[O-].
What is the InChIKey of 3-[(4-methyl-5-nitro-2-pyridinyl)sulfanyl]butan-1-ol?
The InChIKey is JPMJZDMSHSQFNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14N2O3S/c1-7-5-10(16-8(2)3-4-13)11-6-9(7)12(14)15/h5-6,8,13H,3-4H2,1-2H3.
What are the key properties of 3-[(4-methyl-5-nitro-2-pyridinyl)sulfanyl]butan-1-ol?
3-[(4-methyl-5-nitro-2-pyridinyl)sulfanyl]butan-1-ol has a molecular weight of 242.30 g/mol, XLogP of 2.16, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-methyl-5-nitro-2-pyridinyl)sulfanyl]butan-1-ol is sourced from PubChem (CID 79175859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).