(3R)-3-[(5-nitro-2-pyridinyl)disulfanyl]butan-1-ol

C9H12N2O3S2 — CID 126748954

IUPAC(3R)-3-[(5-nitro-2-pyridinyl)disulfanyl]butan-1-ol
SMILESC[C@H](CCO)SSc1ccc([N+](=O)[O-])cn1
InChIInChI=1S/C9H12N2O3S2/c1-7(4-5-12)15-16-9-3-2-8(6-10-9)11(13)14/h2-3,6-7,12H,4-5H2,1H3/t7-/m1/s1
InChIKeyZZACHSXKMUSFSO-SSDOTTSWSA-N
MW260.34 g/mol
LogP2.50
Rot. Bonds6

About (3R)-3-[(5-nitro-2-pyridinyl)disulfanyl]butan-1-ol

(3R)-3-[(5-nitro-2-pyridinyl)disulfanyl]butan-1-ol (PubChem CID 126748954) has the molecular formula C9H12N2O3S2 and a molecular weight of 260.34 g/mol. Its IUPAC name is (3R)-3-[(5-nitro-2-pyridinyl)disulfanyl]butan-1-ol.

Molecular Properties

Compound Name(3R)-3-[(5-nitro-2-pyridinyl)disulfanyl]butan-1-ol
PubChem CID126748954
Molecular FormulaC9H12N2O3S2
Molecular Weight260.34 g/mol
Exact Mass260.03
IUPAC Name(3R)-3-[(5-nitro-2-pyridinyl)disulfanyl]butan-1-ol
SMILESC[C@H](CCO)SSc1ccc([N+](=O)[O-])cn1
InChIInChI=1S/C9H12N2O3S2/c1-7(4-5-12)15-16-9-3-2-8(6-10-9)11(13)14/h2-3,6-7,12H,4-5H2,1H3/t7-/m1/s1
InChIKeyZZACHSXKMUSFSO-SSDOTTSWSA-N
XLogP2.50
TPSA76.26 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.34
LogP ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze (3R)-3-[(5-nitro-2-pyridinyl)disulfanyl]butan-1-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

4-[(5-nitro-2-pyridinyl)disulfanyl]pentanoic acid
CID 22382883
4-[(5-nitro-2-pyridinyl)disulfanyl]pentanamide
CID 88563057
2-[(5-nitro-2-pyridinyl)disulfanyl]propan-1-amine
CID 118938615
(2,5-dioxopyrrolidin-1-yl) (4R)-4-[(5-nitro-2-pyridinyl)disulfanyl]pentanoate
CID 124526969
2-[(5-nitro-2-pyridinyl)sulfanyl]ethanol
CID 43385380
2-[(5-nitro-2-pyridinyl)disulfanyl]propyl N-(4-ethylphenyl)carbamate
CID 129070867
2-(ethyldisulfanyl)-5-nitropyridine
CID 58752642
5-nitro-2-[(4-propan-2-ylphenyl)methyldisulfanyl]pyridine
CID 23624880
3-[(5-nitro-2-pyridinyl)disulfanyl]butan-2-yl carbonochloridate;1-[(5-nitro-2-pyridinyl)disulfanyl]propan-2-yl carbonochloridate
CID 135304096
ethane;2-methylsulfanyl-5-nitropyridine
CID 142860412
3-[(4-methyl-5-nitro-2-pyridinyl)sulfanyl]butan-1-ol
CID 79175859
5-nitro-2-pent-1-en-3-ylsulfanylpyridine
CID 174962679

Frequently Asked Questions

What is the IUPAC name of (3R)-3-[(5-nitro-2-pyridinyl)disulfanyl]butan-1-ol?
The IUPAC name of (3R)-3-[(5-nitro-2-pyridinyl)disulfanyl]butan-1-ol (CID 126748954) is (3R)-3-[(5-nitro-2-pyridinyl)disulfanyl]butan-1-ol.
What is the SMILES notation for (3R)-3-[(5-nitro-2-pyridinyl)disulfanyl]butan-1-ol?
The canonical SMILES for (3R)-3-[(5-nitro-2-pyridinyl)disulfanyl]butan-1-ol is C[C@H](CCO)SSc1ccc([N+](=O)[O-])cn1.
What is the InChIKey of (3R)-3-[(5-nitro-2-pyridinyl)disulfanyl]butan-1-ol?
The InChIKey is ZZACHSXKMUSFSO-SSDOTTSWSA-N. The full InChI is InChI=1S/C9H12N2O3S2/c1-7(4-5-12)15-16-9-3-2-8(6-10-9)11(13)14/h2-3,6-7,12H,4-5H2,1H3/t7-/m1/s1.
What are the key properties of (3R)-3-[(5-nitro-2-pyridinyl)disulfanyl]butan-1-ol?
(3R)-3-[(5-nitro-2-pyridinyl)disulfanyl]butan-1-ol has a molecular weight of 260.34 g/mol, XLogP of 2.50, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[(5-nitro-2-pyridinyl)disulfanyl]butan-1-ol is sourced from PubChem (CID 126748954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).