3-(2-chloro-6-methyl-5-nitro-3-pyridinyl)prop-2-ene-1-thiol

C9H9ClN2O2S — CID 169455759

IUPAC3-(2-chloro-6-methyl-5-nitro-3-pyridinyl)prop-2-ene-1-thiol
SMILESCc1nc(Cl)c(C=CCS)cc1[N+](=O)[O-]
InChIInChI=1S/C9H9ClN2O2S/c1-6-8(12(13)14)5-7(3-2-4-15)9(10)11-6/h2-3,5,15H,4H2,1H3
InChIKeyZIURDPCHGRKYIH-UHFFFAOYSA-N
MW244.70 g/mol
LogP2.89
Rot. Bonds3

About 3-(2-chloro-6-methyl-5-nitro-3-pyridinyl)prop-2-ene-1-thiol

3-(2-chloro-6-methyl-5-nitro-3-pyridinyl)prop-2-ene-1-thiol (PubChem CID 169455759) has the molecular formula C9H9ClN2O2S and a molecular weight of 244.70 g/mol. Its IUPAC name is 3-(2-chloro-6-methyl-5-nitro-3-pyridinyl)prop-2-ene-1-thiol.

Molecular Properties

Compound Name3-(2-chloro-6-methyl-5-nitro-3-pyridinyl)prop-2-ene-1-thiol
PubChem CID169455759
Molecular FormulaC9H9ClN2O2S
Molecular Weight244.70 g/mol
Exact Mass244.01
IUPAC Name3-(2-chloro-6-methyl-5-nitro-3-pyridinyl)prop-2-ene-1-thiol
SMILESCc1nc(Cl)c(C=CCS)cc1[N+](=O)[O-]
InChIInChI=1S/C9H9ClN2O2S/c1-6-8(12(13)14)5-7(3-2-4-15)9(10)11-6/h2-3,5,15H,4H2,1H3
InChIKeyZIURDPCHGRKYIH-UHFFFAOYSA-N
XLogP2.89
TPSA56.03 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.70
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'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-(6-chloro-2-methyl-5-nitro-3-pyridinyl)-N-methylprop-2-en-1-amine
CID 169474160
3-(6-methyl-5-nitro-3-pyridinyl)prop-2-ene-1-thiol
CID 169455515
5-bromo-2-chloro-6-methyl-3-nitropyridine
CID 10610778
1-(6-chloro-2-methyl-5-nitro-3-pyridinyl)-4-sulfanylbutane-1,2-diol
CID 171874718
methyl 3-nitro-4-(3-sulfanylprop-1-enyl)benzoate
CID 169456086
3-(6-methyl-5-nitro-2-pyridinyl)prop-2-en-1-amine
CID 169463871
3-(3-amino-4-nitrophenyl)prop-2-ene-1-thiol
CID 169455519
3-(2-amino-4-nitrophenyl)prop-2-ene-1-thiol
CID 169455511
4-(6-chloro-2-methyl-5-nitro-3-pyridinyl)-3,4-dihydroxybutanamide
CID 171899800
1-(4-chlorobut-1-enyl)-2-fluoro-4-methyl-5-nitrobenzene
CID 170499767
3-(6-chloro-5-nitro-3-pyridinyl)-N-methylprop-2-en-1-amine
CID 169473911
3-(4-amino-3-nitrophenyl)prop-2-ene-1-thiol
CID 169455520

Frequently Asked Questions

What is the IUPAC name of 3-(2-chloro-6-methyl-5-nitro-3-pyridinyl)prop-2-ene-1-thiol?
The IUPAC name of 3-(2-chloro-6-methyl-5-nitro-3-pyridinyl)prop-2-ene-1-thiol (CID 169455759) is 3-(2-chloro-6-methyl-5-nitro-3-pyridinyl)prop-2-ene-1-thiol.
What is the SMILES notation for 3-(2-chloro-6-methyl-5-nitro-3-pyridinyl)prop-2-ene-1-thiol?
The canonical SMILES for 3-(2-chloro-6-methyl-5-nitro-3-pyridinyl)prop-2-ene-1-thiol is Cc1nc(Cl)c(C=CCS)cc1[N+](=O)[O-].
What is the InChIKey of 3-(2-chloro-6-methyl-5-nitro-3-pyridinyl)prop-2-ene-1-thiol?
The InChIKey is ZIURDPCHGRKYIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9ClN2O2S/c1-6-8(12(13)14)5-7(3-2-4-15)9(10)11-6/h2-3,5,15H,4H2,1H3.
What are the key properties of 3-(2-chloro-6-methyl-5-nitro-3-pyridinyl)prop-2-ene-1-thiol?
3-(2-chloro-6-methyl-5-nitro-3-pyridinyl)prop-2-ene-1-thiol has a molecular weight of 244.70 g/mol, XLogP of 2.89, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-chloro-6-methyl-5-nitro-3-pyridinyl)prop-2-ene-1-thiol is sourced from PubChem (CID 169455759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).