1-(5-nitro-2-pyridinyl)-4-sulfanylbutane-1,2-diol

C9H12N2O4S — CID 171874083

IUPAC1-(5-nitro-2-pyridinyl)-4-sulfanylbutane-1,2-diol
SMILESO=[N+]([O-])c1ccc(C(O)C(O)CCS)nc1
InChIInChI=1S/C9H12N2O4S/c12-8(3-4-16)9(13)7-2-1-6(5-10-7)11(14)15/h1-2,5,8-9,12-13,16H,3-4H2
InChIKeyXYSPYAMNDUDEQQ-UHFFFAOYSA-N
MW244.27 g/mol
LogP0.70
Rot. Bonds5

About 1-(5-nitro-2-pyridinyl)-4-sulfanylbutane-1,2-diol

1-(5-nitro-2-pyridinyl)-4-sulfanylbutane-1,2-diol (PubChem CID 171874083) has the molecular formula C9H12N2O4S and a molecular weight of 244.27 g/mol. Its IUPAC name is 1-(5-nitro-2-pyridinyl)-4-sulfanylbutane-1,2-diol.

Molecular Properties

Compound Name1-(5-nitro-2-pyridinyl)-4-sulfanylbutane-1,2-diol
PubChem CID171874083
Molecular FormulaC9H12N2O4S
Molecular Weight244.27 g/mol
Exact Mass244.05
IUPAC Name1-(5-nitro-2-pyridinyl)-4-sulfanylbutane-1,2-diol
SMILESO=[N+]([O-])c1ccc(C(O)C(O)CCS)nc1
InChIInChI=1S/C9H12N2O4S/c12-8(3-4-16)9(13)7-2-1-6(5-10-7)11(14)15/h1-2,5,8-9,12-13,16H,3-4H2
InChIKeyXYSPYAMNDUDEQQ-UHFFFAOYSA-N
XLogP0.70
TPSA96.49 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.27
LogP ≤ 50.70
H-Bond Donors ≤ 53
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'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

3-chloro-1-(5-nitro-2-pyridinyl)propane-1,2-diol
CID 171862025
3,4-dihydroxy-4-(5-nitro-2-pyridinyl)butanamide
CID 171899165
1-(4-nitrophenyl)-4-sulfanylbutane-1,2-diol
CID 171874192
1-(2-hydroxy-5-nitrophenyl)-4-sulfanylbutane-1,2-diol
CID 171874590
1-(2-fluoro-5-nitrophenyl)-4-sulfanylbutane-1,2-diol
CID 171874531
1-(2-chloro-5-nitrophenyl)-4-sulfanylbutane-1,2-diol
CID 171874529
1-(5-nitro-2H-indazol-3-yl)-4-sulfanylbutane-1,2-diol
CID 171874935
4-bromo-1-(4-nitro-2-pyridinyl)butane-1,2-diol
CID 171891999
2-decan-5-yl-5-nitropyridine
CID 129070870
3-(5-nitro-2-pyridinyl)butan-2-amine
CID 63198306
4-methyl-2-(5-nitro-2-pyridinyl)pentanoic acid
CID 104571787
3,3-dimethyl-2-(5-nitro-2-pyridinyl)butanoic acid
CID 118156200

Frequently Asked Questions

What is the IUPAC name of 1-(5-nitro-2-pyridinyl)-4-sulfanylbutane-1,2-diol?
The IUPAC name of 1-(5-nitro-2-pyridinyl)-4-sulfanylbutane-1,2-diol (CID 171874083) is 1-(5-nitro-2-pyridinyl)-4-sulfanylbutane-1,2-diol.
What is the SMILES notation for 1-(5-nitro-2-pyridinyl)-4-sulfanylbutane-1,2-diol?
The canonical SMILES for 1-(5-nitro-2-pyridinyl)-4-sulfanylbutane-1,2-diol is O=[N+]([O-])c1ccc(C(O)C(O)CCS)nc1.
What is the InChIKey of 1-(5-nitro-2-pyridinyl)-4-sulfanylbutane-1,2-diol?
The InChIKey is XYSPYAMNDUDEQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N2O4S/c12-8(3-4-16)9(13)7-2-1-6(5-10-7)11(14)15/h1-2,5,8-9,12-13,16H,3-4H2.
What are the key properties of 1-(5-nitro-2-pyridinyl)-4-sulfanylbutane-1,2-diol?
1-(5-nitro-2-pyridinyl)-4-sulfanylbutane-1,2-diol has a molecular weight of 244.27 g/mol, XLogP of 0.70, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-nitro-2-pyridinyl)-4-sulfanylbutane-1,2-diol is sourced from PubChem (CID 171874083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).