1-(4-chloro-2-methylsulfanylpyrimidin-5-yl)-2-methoxyethanone

C8H9ClN2O2S — CID 164933954

IUPAC1-(4-chloro-2-methylsulfanylpyrimidin-5-yl)-2-methoxyethanone
SMILESCOCC(=O)c1cnc(SC)nc1Cl
InChIInChI=1S/C8H9ClN2O2S/c1-13-4-6(12)5-3-10-8(14-2)11-7(5)9/h3H,4H2,1-2H3
InChIKeyKWXQBVAHVOKHHP-UHFFFAOYSA-N
MW232.69 g/mol
LogP1.68
Rot. Bonds4

About 1-(4-chloro-2-methylsulfanylpyrimidin-5-yl)-2-methoxyethanone

1-(4-chloro-2-methylsulfanylpyrimidin-5-yl)-2-methoxyethanone (PubChem CID 164933954) has the molecular formula C8H9ClN2O2S and a molecular weight of 232.69 g/mol. Its IUPAC name is 1-(4-chloro-2-methylsulfanylpyrimidin-5-yl)-2-methoxyethanone.

Molecular Properties

Compound Name1-(4-chloro-2-methylsulfanylpyrimidin-5-yl)-2-methoxyethanone
PubChem CID164933954
Molecular FormulaC8H9ClN2O2S
Molecular Weight232.69 g/mol
Exact Mass232.01
IUPAC Name1-(4-chloro-2-methylsulfanylpyrimidin-5-yl)-2-methoxyethanone
SMILESCOCC(=O)c1cnc(SC)nc1Cl
InChIInChI=1S/C8H9ClN2O2S/c1-13-4-6(12)5-3-10-8(14-2)11-7(5)9/h3H,4H2,1-2H3
InChIKeyKWXQBVAHVOKHHP-UHFFFAOYSA-N
XLogP1.68
TPSA52.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.69
LogP ≤ 51.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 3-(4-chloro-2-methylsulfanylpyrimidin-5-yl)-3-oxopropanoate
CID 11086989
prop-2-enyl 4-chloro-2-methylsulfanylpyrimidine-5-carboxylate
CID 87323681
4-chloro-N'-(2-methoxybenzoyl)-2-methylsulfanylpyrimidine-5-carbohydrazide
CID 18858823
methyl 4-[(4-chloro-2-methylsulfanylpyrimidine-5-carbonyl)amino]benzoate
CID 18858809
N,N-dibenzyl-4-chloro-2-methylsulfanylpyrimidine-5-carboxamide
CID 18858760
butyl (E)-4-(4-chloro-2-methylsulfanylpyrimidin-5-yl)-4-oxobut-2-enoate
CID 130279840
4-methoxy-2-methylsulfanylpyrimidine-5-carboxylic acid
CID 12829003
4-chloro-2-methylsulfanyl-N-(2,4,6-trichlorophenyl)pyrimidine-5-carboxamide
CID 155195547
ethane;ethyl 1-(4-chloro-2-methylsulfanylpyrimidin-5-yl)cyclopropane-1-carboxylate
CID 176918998
methyl 2,4-bis(methylsulfanyl)pyrimidine-5-carboxylate
CID 130206256
4-chloro-N-(2,5-dimethoxyphenyl)-2-methylsulfanylpyrimidine-5-carboxamide
CID 18858718
ethyl 4-chloro-2-methylsulfanylpyrimidine-5-carboxylate;ethyl 2-methylsulfonylpyrimidine-5-carboxylate
CID 157385640

Frequently Asked Questions

What is the IUPAC name of 1-(4-chloro-2-methylsulfanylpyrimidin-5-yl)-2-methoxyethanone?
The IUPAC name of 1-(4-chloro-2-methylsulfanylpyrimidin-5-yl)-2-methoxyethanone (CID 164933954) is 1-(4-chloro-2-methylsulfanylpyrimidin-5-yl)-2-methoxyethanone.
What is the SMILES notation for 1-(4-chloro-2-methylsulfanylpyrimidin-5-yl)-2-methoxyethanone?
The canonical SMILES for 1-(4-chloro-2-methylsulfanylpyrimidin-5-yl)-2-methoxyethanone is COCC(=O)c1cnc(SC)nc1Cl.
What is the InChIKey of 1-(4-chloro-2-methylsulfanylpyrimidin-5-yl)-2-methoxyethanone?
The InChIKey is KWXQBVAHVOKHHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9ClN2O2S/c1-13-4-6(12)5-3-10-8(14-2)11-7(5)9/h3H,4H2,1-2H3.
What are the key properties of 1-(4-chloro-2-methylsulfanylpyrimidin-5-yl)-2-methoxyethanone?
1-(4-chloro-2-methylsulfanylpyrimidin-5-yl)-2-methoxyethanone has a molecular weight of 232.69 g/mol, XLogP of 1.68, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chloro-2-methylsulfanylpyrimidin-5-yl)-2-methoxyethanone is sourced from PubChem (CID 164933954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).