ethyl 3-(1-methylsulfanyl-2-oxocyclohexyl)propanoate

C12H20O3S — CID 14949769

IUPACethyl 3-(1-methylsulfanyl-2-oxocyclohexyl)propanoate
SMILESCCOC(=O)CCC1(SC)CCCCC1=O
InChIInChI=1S/C12H20O3S/c1-3-15-11(14)7-9-12(16-2)8-5-4-6-10(12)13/h3-9H2,1-2H3
InChIKeySMSDQQKBPGSKBR-UHFFFAOYSA-N
MW244.36 g/mol
LogP2.57
Rot. Bonds5

About ethyl 3-(1-methylsulfanyl-2-oxocyclohexyl)propanoate

ethyl 3-(1-methylsulfanyl-2-oxocyclohexyl)propanoate (PubChem CID 14949769) has the molecular formula C12H20O3S and a molecular weight of 244.36 g/mol. Its IUPAC name is ethyl 3-(1-methylsulfanyl-2-oxocyclohexyl)propanoate.

Molecular Properties

Compound Nameethyl 3-(1-methylsulfanyl-2-oxocyclohexyl)propanoate
PubChem CID14949769
Molecular FormulaC12H20O3S
Molecular Weight244.36 g/mol
Exact Mass244.11
IUPAC Nameethyl 3-(1-methylsulfanyl-2-oxocyclohexyl)propanoate
SMILESCCOC(=O)CCC1(SC)CCCCC1=O
InChIInChI=1S/C12H20O3S/c1-3-15-11(14)7-9-12(16-2)8-5-4-6-10(12)13/h3-9H2,1-2H3
InChIKeySMSDQQKBPGSKBR-UHFFFAOYSA-N
XLogP2.57
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.36
LogP ≤ 52.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 3-(1-nitro-2-oxocyclohexyl)propanoate
CID 11806838
ethyl 3-(1-hydroxycyclobutyl)propanoate
CID 66323401
ethyl 3-(1-amino-2-oxocyclopropyl)propanoate
CID 57247494
ethyl 3-[(4aS)-4,7-dioxo-2,3,5,6-tetrahydro-1H-naphthalen-4a-yl]propanoate
CID 138975493
ethyl (1S)-1-methyl-2-oxocyclohexane-1-carboxylate
CID 67188808
ethyl 3-(2-methyl-1,3-dithiolan-2-yl)propanoate
CID 576648
ethyl 1-methyl-2-oxocycloheptane-1-carboxylate
CID 14667932
ethyl 1-methyl-2-oxocyclododecane-1-carboxylate
CID 101250461
ethyl 1-(bromomethyl)-2-oxocyclododecane-1-carboxylate
CID 14667295
ethyl 3-[(1R)-1,2,2-trifluorocyclobutyl]propanoate
CID 162539585
methyl 3-(2-oxo-1-propylcyclohexyl)propanoate
CID 22757286
ethyl 1-ethyl-2-oxocycloheptane-1-carboxylate
CID 15074127

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(1-methylsulfanyl-2-oxocyclohexyl)propanoate?
The IUPAC name of ethyl 3-(1-methylsulfanyl-2-oxocyclohexyl)propanoate (CID 14949769) is ethyl 3-(1-methylsulfanyl-2-oxocyclohexyl)propanoate.
What is the SMILES notation for ethyl 3-(1-methylsulfanyl-2-oxocyclohexyl)propanoate?
The canonical SMILES for ethyl 3-(1-methylsulfanyl-2-oxocyclohexyl)propanoate is CCOC(=O)CCC1(SC)CCCCC1=O.
What is the InChIKey of ethyl 3-(1-methylsulfanyl-2-oxocyclohexyl)propanoate?
The InChIKey is SMSDQQKBPGSKBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20O3S/c1-3-15-11(14)7-9-12(16-2)8-5-4-6-10(12)13/h3-9H2,1-2H3.
What are the key properties of ethyl 3-(1-methylsulfanyl-2-oxocyclohexyl)propanoate?
ethyl 3-(1-methylsulfanyl-2-oxocyclohexyl)propanoate has a molecular weight of 244.36 g/mol, XLogP of 2.57, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(1-methylsulfanyl-2-oxocyclohexyl)propanoate is sourced from PubChem (CID 14949769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).