[1-(2-methoxy-3-pyridinyl)-2-methylsulfanyl-2-oxoethyl] acetate

C11H13NO4S — CID 13052057

IUPAC[1-(2-methoxy-3-pyridinyl)-2-methylsulfanyl-2-oxoethyl] acetate
SMILESCOc1ncccc1C(OC(C)=O)C(=O)SC
InChIInChI=1S/C11H13NO4S/c1-7(13)16-9(11(14)17-3)8-5-4-6-12-10(8)15-2/h4-6,9H,1-3H3
InChIKeyUMMHYFONVNYPRF-UHFFFAOYSA-N
MW255.29 g/mol
LogP1.58
Rot. Bonds4

About [1-(2-methoxy-3-pyridinyl)-2-methylsulfanyl-2-oxoethyl] acetate

[1-(2-methoxy-3-pyridinyl)-2-methylsulfanyl-2-oxoethyl] acetate (PubChem CID 13052057) has the molecular formula C11H13NO4S and a molecular weight of 255.29 g/mol. Its IUPAC name is [1-(2-methoxy-3-pyridinyl)-2-methylsulfanyl-2-oxoethyl] acetate.

Molecular Properties

Compound Name[1-(2-methoxy-3-pyridinyl)-2-methylsulfanyl-2-oxoethyl] acetate
PubChem CID13052057
Molecular FormulaC11H13NO4S
Molecular Weight255.29 g/mol
Exact Mass255.06
IUPAC Name[1-(2-methoxy-3-pyridinyl)-2-methylsulfanyl-2-oxoethyl] acetate
SMILESCOc1ncccc1C(OC(C)=O)C(=O)SC
InChIInChI=1S/C11H13NO4S/c1-7(13)16-9(11(14)17-3)8-5-4-6-12-10(8)15-2/h4-6,9H,1-3H3
InChIKeyUMMHYFONVNYPRF-UHFFFAOYSA-N
XLogP1.58
TPSA65.49 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.29
LogP ≤ 51.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[1-(5-chloro-2-methoxy-3-pyridinyl)-2-methylsulfanyl-2-oxoethyl] acetate
CID 13282880
1-amino-1-(2-methoxy-3-pyridinyl)propan-2-one
CID 55295483
2,3-dihydroxy-3-(2-methoxy-3-pyridinyl)propanoic acid
CID 170823762
1-(2-methoxy-3-pyridinyl)ethyl methanesulfonate
CID 131853710
ethane;2-methoxy-3-propan-2-ylpyridine
CID 155741549
1-(2-methoxy-3-pyridinyl)-3-methylbut-2-en-1-ol
CID 105110251
2-methoxy-3-[(2R)-3-methylbutan-2-yl]pyridine
CID 176962095
1-amino-1-(2-methoxy-3-pyridinyl)propan-2-ol
CID 55292838
methyl 3,4-dihydroxy-4-(2-methoxy-3-pyridinyl)butanoate
CID 171895384
1-(2-methoxy-3-pyridinyl)-4-methylsulfonylbutan-1-ol
CID 105082597
(1R)-1-(2-methoxy-3-pyridinyl)-N-methylethanamine
CID 55276659
3-butan-2-yl-2-methoxypyridine
CID 130368185

Frequently Asked Questions

What is the IUPAC name of [1-(2-methoxy-3-pyridinyl)-2-methylsulfanyl-2-oxoethyl] acetate?
The IUPAC name of [1-(2-methoxy-3-pyridinyl)-2-methylsulfanyl-2-oxoethyl] acetate (CID 13052057) is [1-(2-methoxy-3-pyridinyl)-2-methylsulfanyl-2-oxoethyl] acetate.
What is the SMILES notation for [1-(2-methoxy-3-pyridinyl)-2-methylsulfanyl-2-oxoethyl] acetate?
The canonical SMILES for [1-(2-methoxy-3-pyridinyl)-2-methylsulfanyl-2-oxoethyl] acetate is COc1ncccc1C(OC(C)=O)C(=O)SC.
What is the InChIKey of [1-(2-methoxy-3-pyridinyl)-2-methylsulfanyl-2-oxoethyl] acetate?
The InChIKey is UMMHYFONVNYPRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13NO4S/c1-7(13)16-9(11(14)17-3)8-5-4-6-12-10(8)15-2/h4-6,9H,1-3H3.
What are the key properties of [1-(2-methoxy-3-pyridinyl)-2-methylsulfanyl-2-oxoethyl] acetate?
[1-(2-methoxy-3-pyridinyl)-2-methylsulfanyl-2-oxoethyl] acetate has a molecular weight of 255.29 g/mol, XLogP of 1.58, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(2-methoxy-3-pyridinyl)-2-methylsulfanyl-2-oxoethyl] acetate is sourced from PubChem (CID 13052057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).