6-ethylpyridine-2-thiolate

C7H8NS- — CID 102477358

IUPAC6-ethylpyridine-2-thiolate
SMILESCCc1cccc([S-])n1
InChIInChI=1S/C7H9NS/c1-2-6-4-3-5-7(9)8-6/h3-5H,2H2,1H3,(H,8,9)/p-1
InChIKeySCOJEDCLZZKCAM-UHFFFAOYSA-M
MW138.21 g/mol
LogP1.55
Rot. Bonds1

About 6-ethylpyridine-2-thiolate

6-ethylpyridine-2-thiolate (PubChem CID 102477358) has the molecular formula C7H8NS- and a molecular weight of 138.21 g/mol. Its IUPAC name is 6-ethylpyridine-2-thiolate.

Molecular Properties

Compound Name6-ethylpyridine-2-thiolate
PubChem CID102477358
Molecular FormulaC7H8NS-
Molecular Weight138.21 g/mol
Exact Mass138.04
IUPAC Name6-ethylpyridine-2-thiolate
SMILESCCc1cccc([S-])n1
InChIInChI=1S/C7H9NS/c1-2-6-4-3-5-7(9)8-6/h3-5H,2H2,1H3,(H,8,9)/p-1
InChIKeySCOJEDCLZZKCAM-UHFFFAOYSA-M
XLogP1.55
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500138.21
LogP ≤ 51.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-ethylpyridine-2-thiolate?
The IUPAC name of 6-ethylpyridine-2-thiolate (CID 102477358) is 6-ethylpyridine-2-thiolate.
What is the SMILES notation for 6-ethylpyridine-2-thiolate?
The canonical SMILES for 6-ethylpyridine-2-thiolate is CCc1cccc([S-])n1.
What is the InChIKey of 6-ethylpyridine-2-thiolate?
The InChIKey is SCOJEDCLZZKCAM-UHFFFAOYSA-M. The full InChI is InChI=1S/C7H9NS/c1-2-6-4-3-5-7(9)8-6/h3-5H,2H2,1H3,(H,8,9)/p-1.
What are the key properties of 6-ethylpyridine-2-thiolate?
6-ethylpyridine-2-thiolate has a molecular weight of 138.21 g/mol, XLogP of 1.55, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-ethylpyridine-2-thiolate is sourced from PubChem (CID 102477358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).