S-pyridin-2-yl pyridine-2-carbothioate

C11H8N2OS — CID 121216656

IUPACS-pyridin-2-yl pyridine-2-carbothioate
SMILESO=C(Sc1ccccn1)c1ccccn1
InChIInChI=1S/C11H8N2OS/c14-11(9-5-1-3-7-12-9)15-10-6-2-4-8-13-10/h1-8H
InChIKeyMYVWNSGQVKCHCQ-UHFFFAOYSA-N
MW216.27 g/mol
LogP2.41
Rot. Bonds2

About S-pyridin-2-yl pyridine-2-carbothioate

S-pyridin-2-yl pyridine-2-carbothioate (PubChem CID 121216656) has the molecular formula C11H8N2OS and a molecular weight of 216.27 g/mol. Its IUPAC name is S-pyridin-2-yl pyridine-2-carbothioate.

Molecular Properties

Compound NameS-pyridin-2-yl pyridine-2-carbothioate
PubChem CID121216656
Molecular FormulaC11H8N2OS
Molecular Weight216.27 g/mol
Exact Mass216.04
IUPAC NameS-pyridin-2-yl pyridine-2-carbothioate
SMILESO=C(Sc1ccccn1)c1ccccn1
InChIInChI=1S/C11H8N2OS/c14-11(9-5-1-3-7-12-9)15-10-6-2-4-8-13-10/h1-8H
InChIKeyMYVWNSGQVKCHCQ-UHFFFAOYSA-N
XLogP2.41
TPSA42.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.27
LogP ≤ 52.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

S-(4-methylpyrimidin-2-yl) pyridine-2-carbothioate
CID 3483490
S-pyridin-2-yl 2-chloropyridine-3-carbothioate
CID 71422259
europium(3+);pyridine-2-carboxylate
CID 172810679
(E)-1-pyridin-2-ylsulfanylprop-1-en-1-ol
CID 88974349
S-pyridin-2-yl 4-tert-butylbenzenecarbothioate
CID 901065
gadolinium;pyridine-2-carboxylic acid
CID 175231422
S-pyridin-2-yl 4-methoxybenzenecarbothioate
CID 5097621
pyridine-2-carbothioic S-acid
CID 158789814
hafnium;pyridine-2-carboxylic acid
CID 175130925
CID 175246691
CID 175246691
phosphanyl(pyridin-2-yl)methanone
CID 89397457
pyridine-2-carboxylic acid;tungsten
CID 88770661

Frequently Asked Questions

What is the IUPAC name of S-pyridin-2-yl pyridine-2-carbothioate?
The IUPAC name of S-pyridin-2-yl pyridine-2-carbothioate (CID 121216656) is S-pyridin-2-yl pyridine-2-carbothioate.
What is the SMILES notation for S-pyridin-2-yl pyridine-2-carbothioate?
The canonical SMILES for S-pyridin-2-yl pyridine-2-carbothioate is O=C(Sc1ccccn1)c1ccccn1.
What is the InChIKey of S-pyridin-2-yl pyridine-2-carbothioate?
The InChIKey is MYVWNSGQVKCHCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8N2OS/c14-11(9-5-1-3-7-12-9)15-10-6-2-4-8-13-10/h1-8H.
What are the key properties of S-pyridin-2-yl pyridine-2-carbothioate?
S-pyridin-2-yl pyridine-2-carbothioate has a molecular weight of 216.27 g/mol, XLogP of 2.41, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for S-pyridin-2-yl pyridine-2-carbothioate is sourced from PubChem (CID 121216656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).