ethyl 2-(4,6-dichloropyrimidin-2-yl)sulfanylacetate

C8H8Cl2N2O2S — CID 4133103

IUPACethyl 2-(4,6-dichloropyrimidin-2-yl)sulfanylacetate
SMILESCCOC(=O)CSc1nc(Cl)cc(Cl)n1
InChIInChI=1S/C8H8Cl2N2O2S/c1-2-14-7(13)4-15-8-11-5(9)3-6(10)12-8/h3H,2,4H2,1H3
InChIKeyMRUDNMDJEPHOED-UHFFFAOYSA-N
MW267.14 g/mol
LogP2.44
Rot. Bonds4

About ethyl 2-(4,6-dichloropyrimidin-2-yl)sulfanylacetate

ethyl 2-(4,6-dichloropyrimidin-2-yl)sulfanylacetate (PubChem CID 4133103) has the molecular formula C8H8Cl2N2O2S and a molecular weight of 267.14 g/mol. Its IUPAC name is ethyl 2-(4,6-dichloropyrimidin-2-yl)sulfanylacetate.

Molecular Properties

Compound Nameethyl 2-(4,6-dichloropyrimidin-2-yl)sulfanylacetate
PubChem CID4133103
Molecular FormulaC8H8Cl2N2O2S
Molecular Weight267.14 g/mol
Exact Mass265.97
IUPAC Nameethyl 2-(4,6-dichloropyrimidin-2-yl)sulfanylacetate
SMILESCCOC(=O)CSc1nc(Cl)cc(Cl)n1
InChIInChI=1S/C8H8Cl2N2O2S/c1-2-14-7(13)4-15-8-11-5(9)3-6(10)12-8/h3H,2,4H2,1H3
InChIKeyMRUDNMDJEPHOED-UHFFFAOYSA-N
XLogP2.44
TPSA52.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.14
LogP ≤ 52.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-[(4-Amino-6-chloro-2-pyrimidinyl)thio]acetic acid
CID 470478
4,6-Dichloro-2-(propylsulfanyl)pyrimidine
CID 78358301
Methyl 3-(4-amino-6-chloro-pyrimidin-2-yl)sulfanylpropanoate
CID 470479
Acetic acid, [[4-chloro-6-(dimethylamino)-2-pyrimidinyl]thio]-
CID 811919
Ethyl 3-(4-amino-6-chloropyrimidin-2-yl)sulfanylpropanoate
CID 10563392
(6-Chloro-4-pyrimidinylthio)acetic acid ethyl ester
CID 12617581
(4,6-Dichloro-2-pyrimidinylthio)acetic acid
CID 20375036
4,6-Dichloro-2-ethylsulfanylpyrimidine
CID 256231
Methyl 3-(2-amino-6-chloropyrimidin-4-ylthio)propanoate
CID 1484271
4-(4,6-Dichloropyrimidin-2-ylsulfanyl)but-2-enoic acid ethylester
CID 129708057
Ethyl 2-(4,6-diaminopyrimidin-2-yl)sulfanyl-2-fluoroacetate
CID 79356970
Ethyl 2-[6-chloro-2-(trifluoromethyl)pyrimidin-4-yl]sulfanylacetate
CID 106768675

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(4,6-dichloropyrimidin-2-yl)sulfanylacetate?
The IUPAC name of ethyl 2-(4,6-dichloropyrimidin-2-yl)sulfanylacetate (CID 4133103) is ethyl 2-(4,6-dichloropyrimidin-2-yl)sulfanylacetate.
What is the SMILES notation for ethyl 2-(4,6-dichloropyrimidin-2-yl)sulfanylacetate?
The canonical SMILES for ethyl 2-(4,6-dichloropyrimidin-2-yl)sulfanylacetate is CCOC(=O)CSc1nc(Cl)cc(Cl)n1.
What is the InChIKey of ethyl 2-(4,6-dichloropyrimidin-2-yl)sulfanylacetate?
The InChIKey is MRUDNMDJEPHOED-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8Cl2N2O2S/c1-2-14-7(13)4-15-8-11-5(9)3-6(10)12-8/h3H,2,4H2,1H3.
What are the key properties of ethyl 2-(4,6-dichloropyrimidin-2-yl)sulfanylacetate?
ethyl 2-(4,6-dichloropyrimidin-2-yl)sulfanylacetate has a molecular weight of 267.14 g/mol, XLogP of 2.44, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(4,6-dichloropyrimidin-2-yl)sulfanylacetate is sourced from PubChem (CID 4133103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).