S-[(4-methoxy-3-methyl-2-pyridinyl)methyl] ethanethioate

C10H13NO2S — CID 22151433

IUPACS-[(4-methoxy-3-methyl-2-pyridinyl)methyl] ethanethioate
SMILESCOc1ccnc(CSC(C)=O)c1C
InChIInChI=1S/C10H13NO2S/c1-7-9(6-14-8(2)12)11-5-4-10(7)13-3/h4-5H,6H2,1-3H3
InChIKeyIOLUEMBEDHBZDX-UHFFFAOYSA-N
MW211.29 g/mol
LogP2.18
Rot. Bonds3

About S-[(4-methoxy-3-methyl-2-pyridinyl)methyl] ethanethioate

S-[(4-methoxy-3-methyl-2-pyridinyl)methyl] ethanethioate (PubChem CID 22151433) has the molecular formula C10H13NO2S and a molecular weight of 211.29 g/mol. Its IUPAC name is S-[(4-methoxy-3-methyl-2-pyridinyl)methyl] ethanethioate.

Molecular Properties

Compound NameS-[(4-methoxy-3-methyl-2-pyridinyl)methyl] ethanethioate
PubChem CID22151433
Molecular FormulaC10H13NO2S
Molecular Weight211.29 g/mol
Exact Mass211.07
IUPAC NameS-[(4-methoxy-3-methyl-2-pyridinyl)methyl] ethanethioate
SMILESCOc1ccnc(CSC(C)=O)c1C
InChIInChI=1S/C10H13NO2S/c1-7-9(6-14-8(2)12)11-5-4-10(7)13-3/h4-5H,6H2,1-3H3
InChIKeyIOLUEMBEDHBZDX-UHFFFAOYSA-N
XLogP2.18
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.29
LogP ≤ 52.18
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

(4-methoxy-3-methyl-2-pyridinyl)methyl acetate
CID 10584009
4-methoxy-3-methyl-2-propylpyridine
CID 89037214
1-(4-methoxy-3-methyl-2-pyridinyl)ethanone
CID 84652084
2-[(4-methoxy-3-methyl-2-pyridinyl)methylsulfanyl]-2,3-dihydro-1H-benzimidazole
CID 71081851
1-(6-methoxy-1H-benzimidazol-2-yl)-2-(4-methoxy-3-methyl-2-pyridinyl)ethanone
CID 166824574
(3-bromo-4-methoxy-2-pyridinyl)methanol
CID 14402959
(4-methoxy-2-methyl-3-pyridinyl) acetate
CID 139337452
2-[2-[(3,4-dimethoxy-2-pyridinyl)methylsulfanyl]ethylsulfanylmethyl]-3,4-dimethoxypyridine
CID 176896429
2-(3-methoxy-2-pyridinyl)acetic acid
CID 53411457
1-(1-chloro-5-methoxybenzimidazol-2-yl)-2-(4-methoxy-3-methyl-2-pyridinyl)ethanone
CID 162345103
2-[3-(4-methoxy-2,3-dimethylphenyl)pyrazin-2-yl]acetic acid
CID 82488510
methyl 3-[(3,4-dimethoxy-2-pyridinyl)methylsulfanyl]-2-methylpropanoate
CID 103172037

Frequently Asked Questions

What is the IUPAC name of S-[(4-methoxy-3-methyl-2-pyridinyl)methyl] ethanethioate?
The IUPAC name of S-[(4-methoxy-3-methyl-2-pyridinyl)methyl] ethanethioate (CID 22151433) is S-[(4-methoxy-3-methyl-2-pyridinyl)methyl] ethanethioate.
What is the SMILES notation for S-[(4-methoxy-3-methyl-2-pyridinyl)methyl] ethanethioate?
The canonical SMILES for S-[(4-methoxy-3-methyl-2-pyridinyl)methyl] ethanethioate is COc1ccnc(CSC(C)=O)c1C.
What is the InChIKey of S-[(4-methoxy-3-methyl-2-pyridinyl)methyl] ethanethioate?
The InChIKey is IOLUEMBEDHBZDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13NO2S/c1-7-9(6-14-8(2)12)11-5-4-10(7)13-3/h4-5H,6H2,1-3H3.
What are the key properties of S-[(4-methoxy-3-methyl-2-pyridinyl)methyl] ethanethioate?
S-[(4-methoxy-3-methyl-2-pyridinyl)methyl] ethanethioate has a molecular weight of 211.29 g/mol, XLogP of 2.18, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for S-[(4-methoxy-3-methyl-2-pyridinyl)methyl] ethanethioate is sourced from PubChem (CID 22151433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).