3-(5-methyl-2-pyridinyl)prop-2-yne-1-thiol

C9H9NS — CID 169486018

IUPAC3-(5-methyl-2-pyridinyl)prop-2-yne-1-thiol
SMILESCc1ccc(C#CCS)nc1
InChIInChI=1S/C9H9NS/c1-8-4-5-9(10-7-8)3-2-6-11/h4-5,7,11H,6H2,1H3
InChIKeySNRVLRLZUHUJKX-UHFFFAOYSA-N
MW163.24 g/mol
LogP1.67
Rot. Bonds

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

3-(5-methyl-2-pyridinyl)prop-2-yne-1-thiol (PubChem CID 169486018) has the molecular formula C9H9NS and a molecular weight of 163.24 g/mol. Its IUPAC name is 3-(5-methyl-2-pyridinyl)prop-2-yne-1-thiol.

Molecular Properties

Compound Name3-(5-methyl-2-pyridinyl)prop-2-yne-1-thiol
PubChem CID169486018
Molecular FormulaC9H9NS
Molecular Weight163.24 g/mol
Exact Mass163.05
IUPAC Name3-(5-methyl-2-pyridinyl)prop-2-yne-1-thiol
SMILESCc1ccc(C#CCS)nc1
InChIInChI=1S/C9H9NS/c1-8-4-5-9(10-7-8)3-2-6-11/h4-5,7,11H,6H2,1H3
InChIKeySNRVLRLZUHUJKX-UHFFFAOYSA-N
XLogP1.67
TPSA12.89 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500163.24
LogP ≤ 51.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-methyl-6-(5-methyl-2-pyridinyl)hex-5-yn-1-amine
CID 71102164
ethane;5-methylpyridine-2-carbonitrile
CID 143546182
3-(2-amino-5-methyl-3-pyridinyl)prop-2-yne-1-thiol
CID 169486185
2-[2-[2,4-diiodo-5-[2-(5-methyl-2-pyridinyl)ethynyl]phenyl]ethynyl]-5-methylpyridine
CID 59356840
2-[2-(4-butoxyphenyl)ethynyl]-5-methylpyridine
CID 19983985
2-[2-(4-butylphenyl)ethynyl]-5-methylpyridine
CID 19983934
ethane;methoxymethane;5-methylpyridine-2-carbonitrile
CID 176990243
2-[2-(2-methoxyphenyl)ethynyl]-5-methylpyridine
CID 68931360
3-(1-methylpyrazol-3-yl)prop-2-yne-1-thiol
CID 169485932
4-methyl-2-(3-sulfanylprop-1-ynyl)phenol
CID 169486152
5-bromo-2-[2-(4-methylphenyl)ethynyl]pyridine
CID 132542048
5-methyl-2-[2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)ethynyl]pyridine
CID 157252538

Frequently Asked Questions

What is the IUPAC name of 3-(5-methyl-2-pyridinyl)prop-2-yne-1-thiol?
The IUPAC name of 3-(5-methyl-2-pyridinyl)prop-2-yne-1-thiol (CID 169486018) is 3-(5-methyl-2-pyridinyl)prop-2-yne-1-thiol.
What is the SMILES notation for 3-(5-methyl-2-pyridinyl)prop-2-yne-1-thiol?
The canonical SMILES for 3-(5-methyl-2-pyridinyl)prop-2-yne-1-thiol is Cc1ccc(C#CCS)nc1.
What is the InChIKey of 3-(5-methyl-2-pyridinyl)prop-2-yne-1-thiol?
The InChIKey is SNRVLRLZUHUJKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9NS/c1-8-4-5-9(10-7-8)3-2-6-11/h4-5,7,11H,6H2,1H3.
What are the key properties of 3-(5-methyl-2-pyridinyl)prop-2-yne-1-thiol?
3-(5-methyl-2-pyridinyl)prop-2-yne-1-thiol has a molecular weight of 163.24 g/mol, XLogP of 1.67, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-methyl-2-pyridinyl)prop-2-yne-1-thiol is sourced from PubChem (CID 169486018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).