[1-(5-chloro-2-methoxy-3-pyridinyl)-2-methylsulfanyl-2-oxoethyl] acetate

C11H12ClNO4S — CID 13282880

IUPAC[1-(5-chloro-2-methoxy-3-pyridinyl)-2-methylsulfanyl-2-oxoethyl] acetate
SMILESCOc1ncc(Cl)cc1C(OC(C)=O)C(=O)SC
InChIInChI=1S/C11H12ClNO4S/c1-6(14)17-9(11(15)18-3)8-4-7(12)5-13-10(8)16-2/h4-5,9H,1-3H3
InChIKeyGZWIUXDYECVYHC-UHFFFAOYSA-N
MW289.74 g/mol
LogP2.24
Rot. Bonds4

About [1-(5-chloro-2-methoxy-3-pyridinyl)-2-methylsulfanyl-2-oxoethyl] acetate

[1-(5-chloro-2-methoxy-3-pyridinyl)-2-methylsulfanyl-2-oxoethyl] acetate (PubChem CID 13282880) has the molecular formula C11H12ClNO4S and a molecular weight of 289.74 g/mol. Its IUPAC name is [1-(5-chloro-2-methoxy-3-pyridinyl)-2-methylsulfanyl-2-oxoethyl] acetate.

Molecular Properties

Compound Name[1-(5-chloro-2-methoxy-3-pyridinyl)-2-methylsulfanyl-2-oxoethyl] acetate
PubChem CID13282880
Molecular FormulaC11H12ClNO4S
Molecular Weight289.74 g/mol
Exact Mass289.02
IUPAC Name[1-(5-chloro-2-methoxy-3-pyridinyl)-2-methylsulfanyl-2-oxoethyl] acetate
SMILESCOc1ncc(Cl)cc1C(OC(C)=O)C(=O)SC
InChIInChI=1S/C11H12ClNO4S/c1-6(14)17-9(11(15)18-3)8-4-7(12)5-13-10(8)16-2/h4-5,9H,1-3H3
InChIKeyGZWIUXDYECVYHC-UHFFFAOYSA-N
XLogP2.24
TPSA65.49 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.74
LogP ≤ 52.24
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-(2-methoxy-3-pyridinyl)-2-methylsulfanyl-2-oxoethyl] acetate
CID 13052057
[(1R)-1-(5-fluoro-2-methoxy-3-pyridinyl)ethyl] acetate
CID 168936041
methyl 2-[acetyloxy-(3,5-dichloro-2-pyridinyl)methyl]prop-2-enoate
CID 155255153
1-(5-chloro-2-methoxy-3-pyridinyl)-4-sulfanylbutane-1,2-diol
CID 171874197
tert-butyl N-[3-(5-chloro-2-methoxy-3-pyridinyl)-2,3-dihydroxypropyl]carbamate
CID 170832220
(5-chloro-2-iodo-3-pyridinyl) acetate
CID 171512558
5-chloro-2,3-dimethoxypyridine;hydrochloride
CID 91759024
5-chloro-3-ethoxy-2-methoxypyridine
CID 53217397
methyl 3-(5-chloro-2-methoxy-3-pyridinyl)prop-2-enoate
CID 169479054
(3,5-dichloro-2-pyridinyl)-(3-methoxypyrazin-2-yl)methanone
CID 113421518
5-chloro-2-methoxy-3-nitropyridine chloride
CID 164593887
5-chloro-3-ethynyl-2-methoxypyridine
CID 74890929

Frequently Asked Questions

What is the IUPAC name of [1-(5-chloro-2-methoxy-3-pyridinyl)-2-methylsulfanyl-2-oxoethyl] acetate?
The IUPAC name of [1-(5-chloro-2-methoxy-3-pyridinyl)-2-methylsulfanyl-2-oxoethyl] acetate (CID 13282880) is [1-(5-chloro-2-methoxy-3-pyridinyl)-2-methylsulfanyl-2-oxoethyl] acetate.
What is the SMILES notation for [1-(5-chloro-2-methoxy-3-pyridinyl)-2-methylsulfanyl-2-oxoethyl] acetate?
The canonical SMILES for [1-(5-chloro-2-methoxy-3-pyridinyl)-2-methylsulfanyl-2-oxoethyl] acetate is COc1ncc(Cl)cc1C(OC(C)=O)C(=O)SC.
What is the InChIKey of [1-(5-chloro-2-methoxy-3-pyridinyl)-2-methylsulfanyl-2-oxoethyl] acetate?
The InChIKey is GZWIUXDYECVYHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12ClNO4S/c1-6(14)17-9(11(15)18-3)8-4-7(12)5-13-10(8)16-2/h4-5,9H,1-3H3.
What are the key properties of [1-(5-chloro-2-methoxy-3-pyridinyl)-2-methylsulfanyl-2-oxoethyl] acetate?
[1-(5-chloro-2-methoxy-3-pyridinyl)-2-methylsulfanyl-2-oxoethyl] acetate has a molecular weight of 289.74 g/mol, XLogP of 2.24, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(5-chloro-2-methoxy-3-pyridinyl)-2-methylsulfanyl-2-oxoethyl] acetate is sourced from PubChem (CID 13282880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).