3-[(6-methyl-5-nitro-2-pyridinyl)sulfanyl]butan-2-ol

C10H14N2O3S — CID 103764768

IUPAC3-[(6-methyl-5-nitro-2-pyridinyl)sulfanyl]butan-2-ol
SMILESCc1nc(SC(C)C(C)O)ccc1[N+](=O)[O-]
InChIInChI=1S/C10H14N2O3S/c1-6-9(12(14)15)4-5-10(11-6)16-8(3)7(2)13/h4-5,7-8,13H,1-3H3
InChIKeyKOQDNLSDMAZNSM-UHFFFAOYSA-N
MW242.30 g/mol
LogP2.16
Rot. Bonds4

About 3-[(6-methyl-5-nitro-2-pyridinyl)sulfanyl]butan-2-ol

3-[(6-methyl-5-nitro-2-pyridinyl)sulfanyl]butan-2-ol (PubChem CID 103764768) has the molecular formula C10H14N2O3S and a molecular weight of 242.30 g/mol. Its IUPAC name is 3-[(6-methyl-5-nitro-2-pyridinyl)sulfanyl]butan-2-ol.

Molecular Properties

Compound Name3-[(6-methyl-5-nitro-2-pyridinyl)sulfanyl]butan-2-ol
PubChem CID103764768
Molecular FormulaC10H14N2O3S
Molecular Weight242.30 g/mol
Exact Mass242.07
IUPAC Name3-[(6-methyl-5-nitro-2-pyridinyl)sulfanyl]butan-2-ol
SMILESCc1nc(SC(C)C(C)O)ccc1[N+](=O)[O-]
InChIInChI=1S/C10H14N2O3S/c1-6-9(12(14)15)4-5-10(11-6)16-8(3)7(2)13/h4-5,7-8,13H,1-3H3
InChIKeyKOQDNLSDMAZNSM-UHFFFAOYSA-N
XLogP2.16
TPSA76.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
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'}

Analyze 3-[(6-methyl-5-nitro-2-pyridinyl)sulfanyl]butan-2-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[(6-chloro-3-nitro-2-pyridinyl)sulfanyl]butan-2-ol
CID 107770921
methyl 2-methyl-3-[(6-methyl-5-nitro-2-pyridinyl)sulfanyl]propanoate
CID 80711867
3-[[6-(methylamino)-3-nitro-2-pyridinyl]sulfanyl]butan-2-ol
CID 107772864
N-(1-cyclopropylethyl)-6-methyl-5-nitropyridin-2-amine
CID 80718382
(2R)-2-[methyl-(6-methyl-5-nitro-2-pyridinyl)amino]propan-1-ol
CID 97329550
3-(1,3-dimethyl-4-nitropyrazol-5-yl)sulfanylbutan-2-ol
CID 103704751
3-(5-nitropyrimidin-2-yl)sulfanylbutan-2-ol
CID 104626115
(2R)-3-methyl-2-[(6-methyl-5-nitro-2-pyridinyl)amino]butan-1-ol
CID 11447797
1-[(6-methyl-5-nitro-2-pyridinyl)amino]butan-2-ol
CID 11436054
trimethyl-[2-(6-methyl-5-nitro-2-pyridinyl)ethynyl]silane
CID 53484335
3-[(6-methyl-5-nitro-2-pyridinyl)amino]-2-methylsulfanylbutan-1-ol
CID 103764733
4-[(6-methyl-5-nitro-2-pyridinyl)sulfanyl]-2-(trifluoromethyl)benzonitrile
CID 133463752

Frequently Asked Questions

What is the IUPAC name of 3-[(6-methyl-5-nitro-2-pyridinyl)sulfanyl]butan-2-ol?
The IUPAC name of 3-[(6-methyl-5-nitro-2-pyridinyl)sulfanyl]butan-2-ol (CID 103764768) is 3-[(6-methyl-5-nitro-2-pyridinyl)sulfanyl]butan-2-ol.
What is the SMILES notation for 3-[(6-methyl-5-nitro-2-pyridinyl)sulfanyl]butan-2-ol?
The canonical SMILES for 3-[(6-methyl-5-nitro-2-pyridinyl)sulfanyl]butan-2-ol is Cc1nc(SC(C)C(C)O)ccc1[N+](=O)[O-].
What is the InChIKey of 3-[(6-methyl-5-nitro-2-pyridinyl)sulfanyl]butan-2-ol?
The InChIKey is KOQDNLSDMAZNSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14N2O3S/c1-6-9(12(14)15)4-5-10(11-6)16-8(3)7(2)13/h4-5,7-8,13H,1-3H3.
What are the key properties of 3-[(6-methyl-5-nitro-2-pyridinyl)sulfanyl]butan-2-ol?
3-[(6-methyl-5-nitro-2-pyridinyl)sulfanyl]butan-2-ol has a molecular weight of 242.30 g/mol, XLogP of 2.16, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(6-methyl-5-nitro-2-pyridinyl)sulfanyl]butan-2-ol is sourced from PubChem (CID 103764768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).