3-(5-chloro-3-nitro-2-pyridinyl)prop-2-yne-1-thiol

C8H5ClN2O2S — CID 169486893

IUPAC3-(5-chloro-3-nitro-2-pyridinyl)prop-2-yne-1-thiol
SMILESO=[N+]([O-])c1cc(Cl)cnc1C#CCS
InChIInChI=1S/C8H5ClN2O2S/c9-6-4-8(11(12)13)7(10-5-6)2-1-3-14/h4-5,14H,3H2
InChIKeyFZTRCKFSMKKOOJ-UHFFFAOYSA-N
MW228.66 g/mol
LogP1.92
Rot. Bonds1

About 3-(5-chloro-3-nitro-2-pyridinyl)prop-2-yne-1-thiol

3-(5-chloro-3-nitro-2-pyridinyl)prop-2-yne-1-thiol (PubChem CID 169486893) has the molecular formula C8H5ClN2O2S and a molecular weight of 228.66 g/mol. Its IUPAC name is 3-(5-chloro-3-nitro-2-pyridinyl)prop-2-yne-1-thiol.

Molecular Properties

Compound Name3-(5-chloro-3-nitro-2-pyridinyl)prop-2-yne-1-thiol
PubChem CID169486893
Molecular FormulaC8H5ClN2O2S
Molecular Weight228.66 g/mol
Exact Mass227.98
IUPAC Name3-(5-chloro-3-nitro-2-pyridinyl)prop-2-yne-1-thiol
SMILESO=[N+]([O-])c1cc(Cl)cnc1C#CCS
InChIInChI=1S/C8H5ClN2O2S/c9-6-4-8(11(12)13)7(10-5-6)2-1-3-14/h4-5,14H,3H2
InChIKeyFZTRCKFSMKKOOJ-UHFFFAOYSA-N
XLogP1.92
TPSA56.03 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.66
LogP ≤ 51.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

2-(4-bromobut-1-ynyl)-5-chloro-3-nitropyridine
CID 170466433
3-(6-methoxy-5-nitro-3-pyridinyl)prop-2-yne-1-thiol
CID 169487168
5-chloro-2-methoxy-3-nitropyridine chloride
CID 164593887
3-(4-methyl-2-nitrophenyl)prop-2-yne-1-thiol
CID 169487001
3-(4,5-difluoro-2-nitrophenyl)prop-2-yne-1-thiol
CID 169487212
5-chloro-N-(2-methylbutan-2-yl)-3-nitropyridin-2-amine
CID 115746996
3-(4-fluoro-2-nitrophenyl)prop-2-yne-1-thiol
CID 169486968
2-[(5-chloro-3-nitro-2-pyridinyl)amino]-3-hydroxy-N-methylpropanamide
CID 133497231
2-(5-chloro-3-nitro-2-pyridinyl)pentanoic acid
CID 104571916
N-(5-chloro-3-nitro-2-pyridinyl)-N',2-dimethylpropane-1,3-diamine
CID 115303224
5-chloro-3-nitro-N-(2-propan-2-yloxyethyl)pyridin-2-amine
CID 104576952
5-chloro-N-(3,3-dimethylbutan-2-yl)-3-nitropyridin-2-amine
CID 113269101

Frequently Asked Questions

What is the IUPAC name of 3-(5-chloro-3-nitro-2-pyridinyl)prop-2-yne-1-thiol?
The IUPAC name of 3-(5-chloro-3-nitro-2-pyridinyl)prop-2-yne-1-thiol (CID 169486893) is 3-(5-chloro-3-nitro-2-pyridinyl)prop-2-yne-1-thiol.
What is the SMILES notation for 3-(5-chloro-3-nitro-2-pyridinyl)prop-2-yne-1-thiol?
The canonical SMILES for 3-(5-chloro-3-nitro-2-pyridinyl)prop-2-yne-1-thiol is O=[N+]([O-])c1cc(Cl)cnc1C#CCS.
What is the InChIKey of 3-(5-chloro-3-nitro-2-pyridinyl)prop-2-yne-1-thiol?
The InChIKey is FZTRCKFSMKKOOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5ClN2O2S/c9-6-4-8(11(12)13)7(10-5-6)2-1-3-14/h4-5,14H,3H2.
What are the key properties of 3-(5-chloro-3-nitro-2-pyridinyl)prop-2-yne-1-thiol?
3-(5-chloro-3-nitro-2-pyridinyl)prop-2-yne-1-thiol has a molecular weight of 228.66 g/mol, XLogP of 1.92, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-chloro-3-nitro-2-pyridinyl)prop-2-yne-1-thiol is sourced from PubChem (CID 169486893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).