2-chloro-5-methylsulfanyl-4-prop-1-ynylpyridine

C9H8ClNS — CID 178077224

IUPAC2-chloro-5-methylsulfanyl-4-prop-1-ynylpyridine
SMILESCC#Cc1cc(Cl)ncc1SC
InChIInChI=1S/C9H8ClNS/c1-3-4-7-5-9(10)11-6-8(7)12-2/h5-6H,1-2H3
InChIKeyWIMPZGPJEMTCSU-UHFFFAOYSA-N
MW197.69 g/mol
LogP2.83
Rot. Bonds1

About 2-chloro-5-methylsulfanyl-4-prop-1-ynylpyridine

2-chloro-5-methylsulfanyl-4-prop-1-ynylpyridine (PubChem CID 178077224) has the molecular formula C9H8ClNS and a molecular weight of 197.69 g/mol. Its IUPAC name is 2-chloro-5-methylsulfanyl-4-prop-1-ynylpyridine.

Molecular Properties

Compound Name2-chloro-5-methylsulfanyl-4-prop-1-ynylpyridine
PubChem CID178077224
Molecular FormulaC9H8ClNS
Molecular Weight197.69 g/mol
Exact Mass197.01
IUPAC Name2-chloro-5-methylsulfanyl-4-prop-1-ynylpyridine
SMILESCC#Cc1cc(Cl)ncc1SC
InChIInChI=1S/C9H8ClNS/c1-3-4-7-5-9(10)11-6-8(7)12-2/h5-6H,1-2H3
InChIKeyWIMPZGPJEMTCSU-UHFFFAOYSA-N
XLogP2.83
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.69
LogP ≤ 52.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-5-methylsulfanyl-4-prop-1-ynylpyridine?
The IUPAC name of 2-chloro-5-methylsulfanyl-4-prop-1-ynylpyridine (CID 178077224) is 2-chloro-5-methylsulfanyl-4-prop-1-ynylpyridine.
What is the SMILES notation for 2-chloro-5-methylsulfanyl-4-prop-1-ynylpyridine?
The canonical SMILES for 2-chloro-5-methylsulfanyl-4-prop-1-ynylpyridine is CC#Cc1cc(Cl)ncc1SC.
What is the InChIKey of 2-chloro-5-methylsulfanyl-4-prop-1-ynylpyridine?
The InChIKey is WIMPZGPJEMTCSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8ClNS/c1-3-4-7-5-9(10)11-6-8(7)12-2/h5-6H,1-2H3.
What are the key properties of 2-chloro-5-methylsulfanyl-4-prop-1-ynylpyridine?
2-chloro-5-methylsulfanyl-4-prop-1-ynylpyridine has a molecular weight of 197.69 g/mol, XLogP of 2.83, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-5-methylsulfanyl-4-prop-1-ynylpyridine is sourced from PubChem (CID 178077224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).