chloro 3-[(5-nitro-2-pyridinyl)disulfanyl]propanoate

C8H7ClN2O4S2 — CID 135304033

IUPACchloro 3-[(5-nitro-2-pyridinyl)disulfanyl]propanoate
SMILESO=C(CCSSc1ccc([N+](=O)[O-])cn1)OCl
InChIInChI=1S/C8H7ClN2O4S2/c9-15-8(12)3-4-16-17-7-2-1-6(5-10-7)11(13)14/h1-2,5H,3-4H2
InChIKeyRHDQVTGKPUGSIX-UHFFFAOYSA-N
MW294.74 g/mol
LogP2.82
Rot. Bonds6

About chloro 3-[(5-nitro-2-pyridinyl)disulfanyl]propanoate

chloro 3-[(5-nitro-2-pyridinyl)disulfanyl]propanoate (PubChem CID 135304033) has the molecular formula C8H7ClN2O4S2 and a molecular weight of 294.74 g/mol. Its IUPAC name is chloro 3-[(5-nitro-2-pyridinyl)disulfanyl]propanoate.

Molecular Properties

Compound Namechloro 3-[(5-nitro-2-pyridinyl)disulfanyl]propanoate
PubChem CID135304033
Molecular FormulaC8H7ClN2O4S2
Molecular Weight294.74 g/mol
Exact Mass293.95
IUPAC Namechloro 3-[(5-nitro-2-pyridinyl)disulfanyl]propanoate
SMILESO=C(CCSSc1ccc([N+](=O)[O-])cn1)OCl
InChIInChI=1S/C8H7ClN2O4S2/c9-15-8(12)3-4-16-17-7-2-1-6(5-10-7)11(13)14/h1-2,5H,3-4H2
InChIKeyRHDQVTGKPUGSIX-UHFFFAOYSA-N
XLogP2.82
TPSA82.33 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.74
LogP ≤ 52.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-(ethyldisulfanyl)-5-nitropyridine
CID 58752642
3-[(5-nitro-2-pyridinyl)disulfanyl]butan-2-yl carbonochloridate;1-[(5-nitro-2-pyridinyl)disulfanyl]propan-2-yl carbonochloridate
CID 135304096
2-[(5-nitro-2-pyridinyl)sulfanyl]ethanol
CID 43385380
4-[(5-nitro-2-pyridinyl)disulfanyl]pentanoic acid
CID 22382883
2-[(5-nitro-2-pyridinyl)sulfanyl]ethyl acetate
CID 143226129
4-[(5-nitro-2-pyridinyl)disulfanyl]pentanamide
CID 88563057
[1-[(5-nitro-2-pyridinyl)disulfanyl]cyclopropyl]methyl acetate
CID 145294986
5-nitro-2-[(4-propan-2-ylphenyl)methyldisulfanyl]pyridine
CID 23624880
4-[4-[(5-nitro-2-pyridinyl)sulfanyl]butanoylamino]butanoic acid
CID 82033774
(3R)-3-[(5-nitro-2-pyridinyl)disulfanyl]butan-1-ol
CID 126748954
ethane;2-methylsulfanyl-5-nitropyridine
CID 142860412
CID 145294913
CID 145294913

Frequently Asked Questions

What is the IUPAC name of chloro 3-[(5-nitro-2-pyridinyl)disulfanyl]propanoate?
The IUPAC name of chloro 3-[(5-nitro-2-pyridinyl)disulfanyl]propanoate (CID 135304033) is chloro 3-[(5-nitro-2-pyridinyl)disulfanyl]propanoate.
What is the SMILES notation for chloro 3-[(5-nitro-2-pyridinyl)disulfanyl]propanoate?
The canonical SMILES for chloro 3-[(5-nitro-2-pyridinyl)disulfanyl]propanoate is O=C(CCSSc1ccc([N+](=O)[O-])cn1)OCl.
What is the InChIKey of chloro 3-[(5-nitro-2-pyridinyl)disulfanyl]propanoate?
The InChIKey is RHDQVTGKPUGSIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7ClN2O4S2/c9-15-8(12)3-4-16-17-7-2-1-6(5-10-7)11(13)14/h1-2,5H,3-4H2.
What are the key properties of chloro 3-[(5-nitro-2-pyridinyl)disulfanyl]propanoate?
chloro 3-[(5-nitro-2-pyridinyl)disulfanyl]propanoate has a molecular weight of 294.74 g/mol, XLogP of 2.82, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for chloro 3-[(5-nitro-2-pyridinyl)disulfanyl]propanoate is sourced from PubChem (CID 135304033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).