3-[(5-nitro-2-pyridinyl)disulfanyl]butan-2-yl carbonochloridate;1-[(5-nitro-2-pyridinyl)disulfanyl]propan-2-yl carbonochloridate

C19H20Cl2N4O8S4 — CID 135304096

IUPAC3-[(5-nitro-2-pyridinyl)disulfanyl]butan-2-yl carbonochloridate;1-[(5-nitro-2-pyridinyl)disulfanyl]propan-2-yl carbonochloridate
SMILESCC(CSSc1ccc([N+](=O)[O-])cn1)OC(=O)Cl.CC(OC(=O)Cl)C(C)SSc1ccc([N+](=O)[O-])cn1
InChIInChI=1S/C10H11ClN2O4S2.C9H9ClN2O4S2/c1-6(17-10(11)14)7(2)18-19-9-4-3-8(5-12-9)13(15)16;1-6(16-9(10)13)5-17-18-8-3-2-7(4-11-8)12(14)15/h3-7H,1-2H3;2-4,6H,5H2,1H3
InChIKeyAYQFRRBYHSCWCL-UHFFFAOYSA-N
MW631.56 g/mol
LogP7.38
Rot. Bonds12

About 3-[(5-nitro-2-pyridinyl)disulfanyl]butan-2-yl carbonochloridate;1-[(5-nitro-2-pyridinyl)disulfanyl]propan-2-yl carbonochloridate

3-[(5-nitro-2-pyridinyl)disulfanyl]butan-2-yl carbonochloridate;1-[(5-nitro-2-pyridinyl)disulfanyl]propan-2-yl carbonochloridate (PubChem CID 135304096) has the molecular formula C19H20Cl2N4O8S4 and a molecular weight of 631.56 g/mol. Its IUPAC name is 3-[(5-nitro-2-pyridinyl)disulfanyl]butan-2-yl carbonochloridate;1-[(5-nitro-2-pyridinyl)disulfanyl]propan-2-yl carbonochloridate.

Molecular Properties

Compound Name3-[(5-nitro-2-pyridinyl)disulfanyl]butan-2-yl carbonochloridate;1-[(5-nitro-2-pyridinyl)disulfanyl]propan-2-yl carbonochloridate
PubChem CID135304096
Molecular FormulaC19H20Cl2N4O8S4
Molecular Weight631.56 g/mol
Exact Mass629.95
IUPAC Name3-[(5-nitro-2-pyridinyl)disulfanyl]butan-2-yl carbonochloridate;1-[(5-nitro-2-pyridinyl)disulfanyl]propan-2-yl carbonochloridate
SMILESCC(CSSc1ccc([N+](=O)[O-])cn1)OC(=O)Cl.CC(OC(=O)Cl)C(C)SSc1ccc([N+](=O)[O-])cn1
InChIInChI=1S/C10H11ClN2O4S2.C9H9ClN2O4S2/c1-6(17-10(11)14)7(2)18-19-9-4-3-8(5-12-9)13(15)16;1-6(16-9(10)13)5-17-18-8-3-2-7(4-11-8)12(14)15/h3-7H,1-2H3;2-4,6H,5H2,1H3
InChIKeyAYQFRRBYHSCWCL-UHFFFAOYSA-N
XLogP7.38
TPSA164.66 Ų
H-Bond Donors
H-Bond Acceptors14
Rotatable Bonds12
Heavy Atoms37
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500631.56
LogP ≤ 57.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acid_halide', '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
chloro 3-[(5-nitro-2-pyridinyl)disulfanyl]propanoate
CID 135304033
(3R)-3-[(5-nitro-2-pyridinyl)disulfanyl]butan-1-ol
CID 126748954
4-[(5-nitro-2-pyridinyl)disulfanyl]pentanoic acid
CID 22382883
2-[(5-nitro-2-pyridinyl)disulfanyl]propan-1-amine
CID 118938615
4-[(5-nitro-2-pyridinyl)disulfanyl]pentanamide
CID 88563057
5-nitro-2-[(4-propan-2-ylphenyl)methyldisulfanyl]pyridine
CID 23624880
(2S,3S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[[(5-nitro-2-pyridinyl)disulfanyl]methyl]pentanoic acid
CID 177441512
(2,5-dioxopyrrolidin-1-yl) (4R)-4-[(5-nitro-2-pyridinyl)disulfanyl]pentanoate
CID 124526969
2-[(5-nitro-2-pyridinyl)disulfanyl]propyl N-(4-ethylphenyl)carbamate
CID 129070867
[1-(4-nitrophenyl)-2-(pyridin-2-yldisulfanyl)ethyl] hydrogen carbonate
CID 175053604
2-[(5-nitro-2-pyridinyl)sulfanyl]ethyl acetate
CID 143226129

Frequently Asked Questions

What is the IUPAC name of 3-[(5-nitro-2-pyridinyl)disulfanyl]butan-2-yl carbonochloridate;1-[(5-nitro-2-pyridinyl)disulfanyl]propan-2-yl carbonochloridate?
The IUPAC name of 3-[(5-nitro-2-pyridinyl)disulfanyl]butan-2-yl carbonochloridate;1-[(5-nitro-2-pyridinyl)disulfanyl]propan-2-yl carbonochloridate (CID 135304096) is 3-[(5-nitro-2-pyridinyl)disulfanyl]butan-2-yl carbonochloridate;1-[(5-nitro-2-pyridinyl)disulfanyl]propan-2-yl carbonochloridate.
What is the SMILES notation for 3-[(5-nitro-2-pyridinyl)disulfanyl]butan-2-yl carbonochloridate;1-[(5-nitro-2-pyridinyl)disulfanyl]propan-2-yl carbonochloridate?
The canonical SMILES for 3-[(5-nitro-2-pyridinyl)disulfanyl]butan-2-yl carbonochloridate;1-[(5-nitro-2-pyridinyl)disulfanyl]propan-2-yl carbonochloridate is CC(CSSc1ccc([N+](=O)[O-])cn1)OC(=O)Cl.CC(OC(=O)Cl)C(C)SSc1ccc([N+](=O)[O-])cn1.
What is the InChIKey of 3-[(5-nitro-2-pyridinyl)disulfanyl]butan-2-yl carbonochloridate;1-[(5-nitro-2-pyridinyl)disulfanyl]propan-2-yl carbonochloridate?
The InChIKey is AYQFRRBYHSCWCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11ClN2O4S2.C9H9ClN2O4S2/c1-6(17-10(11)14)7(2)18-19-9-4-3-8(5-12-9)13(15)16;1-6(16-9(10)13)5-17-18-8-3-2-7(4-11-8)12(14)15/h3-7H,1-2H3;2-4,6H,5H2,1H3.
What are the key properties of 3-[(5-nitro-2-pyridinyl)disulfanyl]butan-2-yl carbonochloridate;1-[(5-nitro-2-pyridinyl)disulfanyl]propan-2-yl carbonochloridate?
3-[(5-nitro-2-pyridinyl)disulfanyl]butan-2-yl carbonochloridate;1-[(5-nitro-2-pyridinyl)disulfanyl]propan-2-yl carbonochloridate has a molecular weight of 631.56 g/mol, XLogP of 7.38, 12 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-nitro-2-pyridinyl)disulfanyl]butan-2-yl carbonochloridate;1-[(5-nitro-2-pyridinyl)disulfanyl]propan-2-yl carbonochloridate is sourced from PubChem (CID 135304096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).