ethane;ethyl 1-(4-chloro-2-methylsulfanylpyrimidin-5-yl)cyclopropane-1-carboxylate

C15H25ClN2O2S — CID 176918998

IUPACethane;ethyl 1-(4-chloro-2-methylsulfanylpyrimidin-5-yl)cyclopropane-1-carboxylate
SMILESCC.CC.CCOC(=O)C1(c2cnc(SC)nc2Cl)CC1
InChIInChI=1S/C11H13ClN2O2S.2C2H6/c1-3-16-9(15)11(4-5-11)7-6-13-10(17-2)14-8(7)12;2*1-2/h6H,3-5H2,1-2H3;2*1-2H3
InChIKeyFYUOOFHZIWWXMY-UHFFFAOYSA-N
MW332.90 g/mol
LogP4.50
Rot. Bonds4

About ethane;ethyl 1-(4-chloro-2-methylsulfanylpyrimidin-5-yl)cyclopropane-1-carboxylate

ethane;ethyl 1-(4-chloro-2-methylsulfanylpyrimidin-5-yl)cyclopropane-1-carboxylate (PubChem CID 176918998) has the molecular formula C15H25ClN2O2S and a molecular weight of 332.90 g/mol. Its IUPAC name is ethane;ethyl 1-(4-chloro-2-methylsulfanylpyrimidin-5-yl)cyclopropane-1-carboxylate.

Molecular Properties

Compound Nameethane;ethyl 1-(4-chloro-2-methylsulfanylpyrimidin-5-yl)cyclopropane-1-carboxylate
PubChem CID176918998
Molecular FormulaC15H25ClN2O2S
Molecular Weight332.90 g/mol
Exact Mass332.13
IUPAC Nameethane;ethyl 1-(4-chloro-2-methylsulfanylpyrimidin-5-yl)cyclopropane-1-carboxylate
SMILESCC.CC.CCOC(=O)C1(c2cnc(SC)nc2Cl)CC1
InChIInChI=1S/C11H13ClN2O2S.2C2H6/c1-3-16-9(15)11(4-5-11)7-6-13-10(17-2)14-8(7)12;2*1-2/h6H,3-5H2,1-2H3;2*1-2H3
InChIKeyFYUOOFHZIWWXMY-UHFFFAOYSA-N
XLogP4.50
TPSA52.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.90
LogP ≤ 54.50
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
ethyl 1-(3,6-dichloropyridazin-4-yl)-4,4-difluorocyclohexane-1-carboxylate
CID 169092736
ethyl 4-chloro-2-methylsulfanylpyrimidine-5-carboxylate;ethyl 2-methylsulfonylpyrimidine-5-carboxylate
CID 157385640
1-(4-chloro-2-methylsulfanylpyrimidin-5-yl)-2-methoxyethanone
CID 164933954
prop-2-enyl 4-chloro-2-methylsulfanylpyrimidine-5-carboxylate
CID 87323681
cyclopentanamine;ethyl 4-chloro-2-methylsulfanylpyrimidine-5-carboxylate;ethyl 4-(cyclopentylamino)-2-methylsulfanylpyrimidine-5-carboxylate
CID 159398317
ethyl 1-(4-chlorophenyl)cyclopropane-1-carboxylate
CID 14774392
ethyl 1-(3,4-dichlorophenyl)cyclopropane-1-carboxylate
CID 105426581
ethyl 1-([1,3]thiazolo[4,5-b]pyrazin-2-yl)cyclopropane-1-carboxylate
CID 106678097
ethyl 1-[4-chloro-2-[1-[(2,4-difluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]pyrimidin-5-yl]cyclopropane-1-carboxylate
CID 88533825
butyl (E)-4-(4-chloro-2-methylsulfanylpyrimidin-5-yl)-4-oxobut-2-enoate
CID 130279840
ethyl 1-[2-(4-fluorophenyl)-1,3-thiazol-5-yl]cyclopropane-1-carboxylate
CID 169171819

Frequently Asked Questions

What is the IUPAC name of ethane;ethyl 1-(4-chloro-2-methylsulfanylpyrimidin-5-yl)cyclopropane-1-carboxylate?
The IUPAC name of ethane;ethyl 1-(4-chloro-2-methylsulfanylpyrimidin-5-yl)cyclopropane-1-carboxylate (CID 176918998) is ethane;ethyl 1-(4-chloro-2-methylsulfanylpyrimidin-5-yl)cyclopropane-1-carboxylate.
What is the SMILES notation for ethane;ethyl 1-(4-chloro-2-methylsulfanylpyrimidin-5-yl)cyclopropane-1-carboxylate?
The canonical SMILES for ethane;ethyl 1-(4-chloro-2-methylsulfanylpyrimidin-5-yl)cyclopropane-1-carboxylate is CC.CC.CCOC(=O)C1(c2cnc(SC)nc2Cl)CC1.
What is the InChIKey of ethane;ethyl 1-(4-chloro-2-methylsulfanylpyrimidin-5-yl)cyclopropane-1-carboxylate?
The InChIKey is FYUOOFHZIWWXMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13ClN2O2S.2C2H6/c1-3-16-9(15)11(4-5-11)7-6-13-10(17-2)14-8(7)12;2*1-2/h6H,3-5H2,1-2H3;2*1-2H3.
What are the key properties of ethane;ethyl 1-(4-chloro-2-methylsulfanylpyrimidin-5-yl)cyclopropane-1-carboxylate?
ethane;ethyl 1-(4-chloro-2-methylsulfanylpyrimidin-5-yl)cyclopropane-1-carboxylate has a molecular weight of 332.90 g/mol, XLogP of 4.50, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;ethyl 1-(4-chloro-2-methylsulfanylpyrimidin-5-yl)cyclopropane-1-carboxylate is sourced from PubChem (CID 176918998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).