3-(6-chloro-2-methyl-3-pyridinyl)prop-2-yne-1-thiol

C9H8ClNS — CID 169486226

IUPAC3-(6-chloro-2-methyl-3-pyridinyl)prop-2-yne-1-thiol
SMILESCc1nc(Cl)ccc1C#CCS
InChIInChI=1S/C9H8ClNS/c1-7-8(3-2-6-12)4-5-9(10)11-7/h4-5,12H,6H2,1H3
InChIKeyUYPHAEQYBHAGOI-UHFFFAOYSA-N
MW197.69 g/mol
LogP2.32
Rot. Bonds

About 3-(6-chloro-2-methyl-3-pyridinyl)prop-2-yne-1-thiol

3-(6-chloro-2-methyl-3-pyridinyl)prop-2-yne-1-thiol (PubChem CID 169486226) has the molecular formula C9H8ClNS and a molecular weight of 197.69 g/mol. Its IUPAC name is 3-(6-chloro-2-methyl-3-pyridinyl)prop-2-yne-1-thiol.

Molecular Properties

Compound Name3-(6-chloro-2-methyl-3-pyridinyl)prop-2-yne-1-thiol
PubChem CID169486226
Molecular FormulaC9H8ClNS
Molecular Weight197.69 g/mol
Exact Mass197.01
IUPAC Name3-(6-chloro-2-methyl-3-pyridinyl)prop-2-yne-1-thiol
SMILESCc1nc(Cl)ccc1C#CCS
InChIInChI=1S/C9H8ClNS/c1-7-8(3-2-6-12)4-5-9(10)11-7/h4-5,12H,6H2,1H3
InChIKeyUYPHAEQYBHAGOI-UHFFFAOYSA-N
XLogP2.32
TPSA12.89 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.69
LogP ≤ 52.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

6-chloro-2-methylpyridin-3-ol;ethane
CID 144548355
2-chloro-3-(3-sulfanylprop-1-ynyl)phenol
CID 169486138
3-bromo-6-chloro-2-methylpyridine
CID 14866674
3-(2-chloro-6-methyl-3-pyridinyl)prop-2-yn-1-ol
CID 169484803
3-(5-bromo-2-chlorophenyl)prop-2-yne-1-thiol
CID 169487597
3-(4-methylpyrimidin-2-yl)prop-2-yne-1-thiol
CID 169485983
5-fluoro-2-(3-sulfanylprop-1-ynyl)phenol
CID 169486130
4-methyl-2-(3-sulfanylprop-1-ynyl)phenol
CID 169486152
3-(4-methyl-2-nitrophenyl)prop-2-yne-1-thiol
CID 169487001
4-chloro-2-(3-sulfanylprop-1-ynyl)benzoic acid
CID 169486802
5-methyl-2-(3-sulfanylprop-1-ynyl)benzoic acid
CID 169486836
3-(6-chloro-1H-indol-5-yl)prop-2-yne-1-thiol
CID 169486734

Frequently Asked Questions

What is the IUPAC name of 3-(6-chloro-2-methyl-3-pyridinyl)prop-2-yne-1-thiol?
The IUPAC name of 3-(6-chloro-2-methyl-3-pyridinyl)prop-2-yne-1-thiol (CID 169486226) is 3-(6-chloro-2-methyl-3-pyridinyl)prop-2-yne-1-thiol.
What is the SMILES notation for 3-(6-chloro-2-methyl-3-pyridinyl)prop-2-yne-1-thiol?
The canonical SMILES for 3-(6-chloro-2-methyl-3-pyridinyl)prop-2-yne-1-thiol is Cc1nc(Cl)ccc1C#CCS.
What is the InChIKey of 3-(6-chloro-2-methyl-3-pyridinyl)prop-2-yne-1-thiol?
The InChIKey is UYPHAEQYBHAGOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8ClNS/c1-7-8(3-2-6-12)4-5-9(10)11-7/h4-5,12H,6H2,1H3.
What are the key properties of 3-(6-chloro-2-methyl-3-pyridinyl)prop-2-yne-1-thiol?
3-(6-chloro-2-methyl-3-pyridinyl)prop-2-yne-1-thiol has a molecular weight of 197.69 g/mol, XLogP of 2.32, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(6-chloro-2-methyl-3-pyridinyl)prop-2-yne-1-thiol is sourced from PubChem (CID 169486226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).