S-tert-butyl 4,6-dimethylpyridine-2-carbothioate

C12H17NOS — CID 54031356

IUPACS-tert-butyl 4,6-dimethylpyridine-2-carbothioate
SMILESCc1cc(C)nc(C(=O)SC(C)(C)C)c1
InChIInChI=1S/C12H17NOS/c1-8-6-9(2)13-10(7-8)11(14)15-12(3,4)5/h6-7H,1-5H3
InChIKeyLFVDWJMQCCEZRK-UHFFFAOYSA-N
MW223.34 g/mol
LogP3.37
Rot. Bonds1

About S-tert-butyl 4,6-dimethylpyridine-2-carbothioate

S-tert-butyl 4,6-dimethylpyridine-2-carbothioate (PubChem CID 54031356) has the molecular formula C12H17NOS and a molecular weight of 223.34 g/mol. Its IUPAC name is S-tert-butyl 4,6-dimethylpyridine-2-carbothioate.

Molecular Properties

Compound NameS-tert-butyl 4,6-dimethylpyridine-2-carbothioate
PubChem CID54031356
Molecular FormulaC12H17NOS
Molecular Weight223.34 g/mol
Exact Mass223.10
IUPAC NameS-tert-butyl 4,6-dimethylpyridine-2-carbothioate
SMILESCc1cc(C)nc(C(=O)SC(C)(C)C)c1
InChIInChI=1S/C12H17NOS/c1-8-6-9(2)13-10(7-8)11(14)15-12(3,4)5/h6-7H,1-5H3
InChIKeyLFVDWJMQCCEZRK-UHFFFAOYSA-N
XLogP3.37
TPSA29.96 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.34
LogP ≤ 53.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of S-tert-butyl 4,6-dimethylpyridine-2-carbothioate?
The IUPAC name of S-tert-butyl 4,6-dimethylpyridine-2-carbothioate (CID 54031356) is S-tert-butyl 4,6-dimethylpyridine-2-carbothioate.
What is the SMILES notation for S-tert-butyl 4,6-dimethylpyridine-2-carbothioate?
The canonical SMILES for S-tert-butyl 4,6-dimethylpyridine-2-carbothioate is Cc1cc(C)nc(C(=O)SC(C)(C)C)c1.
What is the InChIKey of S-tert-butyl 4,6-dimethylpyridine-2-carbothioate?
The InChIKey is LFVDWJMQCCEZRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NOS/c1-8-6-9(2)13-10(7-8)11(14)15-12(3,4)5/h6-7H,1-5H3.
What are the key properties of S-tert-butyl 4,6-dimethylpyridine-2-carbothioate?
S-tert-butyl 4,6-dimethylpyridine-2-carbothioate has a molecular weight of 223.34 g/mol, XLogP of 3.37, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for S-tert-butyl 4,6-dimethylpyridine-2-carbothioate is sourced from PubChem (CID 54031356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).