S-pyridin-2-yl 2-chloropyridine-3-carbothioate

C11H7ClN2OS — CID 71422259

IUPACS-pyridin-2-yl 2-chloropyridine-3-carbothioate
SMILESO=C(Sc1ccccn1)c1cccnc1Cl
InChIInChI=1S/C11H7ClN2OS/c12-10-8(4-3-7-14-10)11(15)16-9-5-1-2-6-13-9/h1-7H
InChIKeyXBOARVDSUXPFOR-UHFFFAOYSA-N
MW250.71 g/mol
LogP3.06
Rot. Bonds2

About S-pyridin-2-yl 2-chloropyridine-3-carbothioate

S-pyridin-2-yl 2-chloropyridine-3-carbothioate (PubChem CID 71422259) has the molecular formula C11H7ClN2OS and a molecular weight of 250.71 g/mol. Its IUPAC name is S-pyridin-2-yl 2-chloropyridine-3-carbothioate.

Molecular Properties

Compound NameS-pyridin-2-yl 2-chloropyridine-3-carbothioate
PubChem CID71422259
Molecular FormulaC11H7ClN2OS
Molecular Weight250.71 g/mol
Exact Mass250.00
IUPAC NameS-pyridin-2-yl 2-chloropyridine-3-carbothioate
SMILESO=C(Sc1ccccn1)c1cccnc1Cl
InChIInChI=1S/C11H7ClN2OS/c12-10-8(4-3-7-14-10)11(15)16-9-5-1-2-6-13-9/h1-7H
InChIKeyXBOARVDSUXPFOR-UHFFFAOYSA-N
XLogP3.06
TPSA42.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.71
LogP ≤ 53.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

S-pyridin-2-yl pyridine-2-carbothioate
CID 121216656
2-chloropyridine-3-carbonyl chloride;ethane
CID 91362446
1-(2-chloro-3-pyridinyl)but-2-en-1-one
CID 78128433
1-(2-chloro-3-pyridinyl)-3-phenylprop-2-en-1-one
CID 141150600
(E)-1-pyridin-2-ylsulfanylprop-1-en-1-ol
CID 88974349
S-pyridin-2-yl 4-tert-butylbenzenecarbothioate
CID 901065
2-chloro-N-(2-chloro-3-pyridinyl)benzamide
CID 4245221
3-(2-chloro-3-pyridinyl)-3-oxopropanoic acid
CID 18331345
(4-chlorophenyl)-(2-chloro-3-pyridinyl)methanone
CID 15135631
S-pyridin-2-yl 4-methoxybenzenecarbothioate
CID 5097621
N-acetyl-2-chloropyridine-3-carboxamide
CID 61215997
2-chloropyridine-3-carbonyl isocyanate
CID 11557393

Frequently Asked Questions

What is the IUPAC name of S-pyridin-2-yl 2-chloropyridine-3-carbothioate?
The IUPAC name of S-pyridin-2-yl 2-chloropyridine-3-carbothioate (CID 71422259) is S-pyridin-2-yl 2-chloropyridine-3-carbothioate.
What is the SMILES notation for S-pyridin-2-yl 2-chloropyridine-3-carbothioate?
The canonical SMILES for S-pyridin-2-yl 2-chloropyridine-3-carbothioate is O=C(Sc1ccccn1)c1cccnc1Cl.
What is the InChIKey of S-pyridin-2-yl 2-chloropyridine-3-carbothioate?
The InChIKey is XBOARVDSUXPFOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H7ClN2OS/c12-10-8(4-3-7-14-10)11(15)16-9-5-1-2-6-13-9/h1-7H.
What are the key properties of S-pyridin-2-yl 2-chloropyridine-3-carbothioate?
S-pyridin-2-yl 2-chloropyridine-3-carbothioate has a molecular weight of 250.71 g/mol, XLogP of 3.06, 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 2-chloropyridine-3-carbothioate is sourced from PubChem (CID 71422259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).