S-pyridin-2-yl 4-methoxybenzenecarbothioate

C13H11NO2S — CID 5097621

IUPACS-pyridin-2-yl 4-methoxybenzenecarbothioate
SMILESCOc1ccc(C(=O)Sc2ccccn2)cc1
InChIInChI=1S/C13H11NO2S/c1-16-11-7-5-10(6-8-11)13(15)17-12-4-2-3-9-14-12/h2-9H,1H3
InChIKeyAALRFYZYYSEBQF-UHFFFAOYSA-N
MW245.30 g/mol
LogP3.02
Rot. Bonds3

About S-pyridin-2-yl 4-methoxybenzenecarbothioate

S-pyridin-2-yl 4-methoxybenzenecarbothioate (PubChem CID 5097621) has the molecular formula C13H11NO2S and a molecular weight of 245.30 g/mol. Its IUPAC name is S-pyridin-2-yl 4-methoxybenzenecarbothioate.

Molecular Properties

Compound NameS-pyridin-2-yl 4-methoxybenzenecarbothioate
PubChem CID5097621
Molecular FormulaC13H11NO2S
Molecular Weight245.30 g/mol
Exact Mass245.05
IUPAC NameS-pyridin-2-yl 4-methoxybenzenecarbothioate
SMILESCOc1ccc(C(=O)Sc2ccccn2)cc1
InChIInChI=1S/C13H11NO2S/c1-16-11-7-5-10(6-8-11)13(15)17-12-4-2-3-9-14-12/h2-9H,1H3
InChIKeyAALRFYZYYSEBQF-UHFFFAOYSA-N
XLogP3.02
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.30
LogP ≤ 53.02
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-pyridin-2-yl 4-tert-butylbenzenecarbothioate
CID 901065
S-(1,3-benzoxazol-2-yl) 4-methoxybenzenecarbothioate
CID 804062
S-(4-methylphenyl) 4-methoxybenzenecarbothioate
CID 797384
S-iodo 4-methoxybenzenecarbothioate
CID 12887177
4-methoxybenzoic acid;pyridine
CID 174860408
(4-methoxyphenyl)-(2-pyridin-2-ylphenyl)methanone
CID 102294029
N-[2-(4-methoxyphenyl)ethyl]-2-pyridin-2-ylsulfanylpropanamide
CID 51234182
(E)-1-pyridin-2-ylsulfanylprop-1-en-1-ol
CID 88974349
S-methylsulfanyl 4-methoxybenzenecarbothioate
CID 15469179
2-hydroxy-1-(4-methoxyphenyl)-3-pyridin-2-ylpropan-1-one
CID 132915461
1-[4-(4-methoxyphenyl)piperazin-1-yl]-2-pyridin-2-ylsulfanylethanone
CID 7753218
S-pyridin-2-yl 2-[(1R)-6-methoxy-2,3-dihydro-1H-inden-1-yl]ethanethioate
CID 58762574

Frequently Asked Questions

What is the IUPAC name of S-pyridin-2-yl 4-methoxybenzenecarbothioate?
The IUPAC name of S-pyridin-2-yl 4-methoxybenzenecarbothioate (CID 5097621) is S-pyridin-2-yl 4-methoxybenzenecarbothioate.
What is the SMILES notation for S-pyridin-2-yl 4-methoxybenzenecarbothioate?
The canonical SMILES for S-pyridin-2-yl 4-methoxybenzenecarbothioate is COc1ccc(C(=O)Sc2ccccn2)cc1.
What is the InChIKey of S-pyridin-2-yl 4-methoxybenzenecarbothioate?
The InChIKey is AALRFYZYYSEBQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11NO2S/c1-16-11-7-5-10(6-8-11)13(15)17-12-4-2-3-9-14-12/h2-9H,1H3.
What are the key properties of S-pyridin-2-yl 4-methoxybenzenecarbothioate?
S-pyridin-2-yl 4-methoxybenzenecarbothioate has a molecular weight of 245.30 g/mol, XLogP of 3.02, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for S-pyridin-2-yl 4-methoxybenzenecarbothioate is sourced from PubChem (CID 5097621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).