S-(4-chlorophenyl) 2-phenoxypyridine-3-carbothioate

C18H12ClNO2S — CID 2797684

IUPACS-(4-chlorophenyl) 2-phenoxypyridine-3-carbothioate
SMILESO=C(Sc1ccc(Cl)cc1)c1cccnc1Oc1ccccc1
InChIInChI=1S/C18H12ClNO2S/c19-13-8-10-15(11-9-13)23-18(21)16-7-4-12-20-17(16)22-14-5-2-1-3-6-14/h1-12H
InChIKeyFHUUCHMPBUWYRD-UHFFFAOYSA-N
MW341.82 g/mol
LogP5.46
Rot. Bonds4

About S-(4-chlorophenyl) 2-phenoxypyridine-3-carbothioate

S-(4-chlorophenyl) 2-phenoxypyridine-3-carbothioate (PubChem CID 2797684) has the molecular formula C18H12ClNO2S and a molecular weight of 341.82 g/mol. Its IUPAC name is S-(4-chlorophenyl) 2-phenoxypyridine-3-carbothioate.

Molecular Properties

Compound NameS-(4-chlorophenyl) 2-phenoxypyridine-3-carbothioate
PubChem CID2797684
Molecular FormulaC18H12ClNO2S
Molecular Weight341.82 g/mol
Exact Mass341.03
IUPAC NameS-(4-chlorophenyl) 2-phenoxypyridine-3-carbothioate
SMILESO=C(Sc1ccc(Cl)cc1)c1cccnc1Oc1ccccc1
InChIInChI=1S/C18H12ClNO2S/c19-13-8-10-15(11-9-13)23-18(21)16-7-4-12-20-17(16)22-14-5-2-1-3-6-14/h1-12H
InChIKeyFHUUCHMPBUWYRD-UHFFFAOYSA-N
XLogP5.46
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500341.82
LogP ≤ 55.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-(4-chlorophenyl) 2-phenoxypyridine-3-carbothioate?
The IUPAC name of S-(4-chlorophenyl) 2-phenoxypyridine-3-carbothioate (CID 2797684) is S-(4-chlorophenyl) 2-phenoxypyridine-3-carbothioate.
What is the SMILES notation for S-(4-chlorophenyl) 2-phenoxypyridine-3-carbothioate?
The canonical SMILES for S-(4-chlorophenyl) 2-phenoxypyridine-3-carbothioate is O=C(Sc1ccc(Cl)cc1)c1cccnc1Oc1ccccc1.
What is the InChIKey of S-(4-chlorophenyl) 2-phenoxypyridine-3-carbothioate?
The InChIKey is FHUUCHMPBUWYRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12ClNO2S/c19-13-8-10-15(11-9-13)23-18(21)16-7-4-12-20-17(16)22-14-5-2-1-3-6-14/h1-12H.
What are the key properties of S-(4-chlorophenyl) 2-phenoxypyridine-3-carbothioate?
S-(4-chlorophenyl) 2-phenoxypyridine-3-carbothioate has a molecular weight of 341.82 g/mol, XLogP of 5.46, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for S-(4-chlorophenyl) 2-phenoxypyridine-3-carbothioate is sourced from PubChem (CID 2797684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).