ethyl 2-(3-oxopentan-2-ylsulfanyl)acetate

C9H16O3S — CID 64866091

IUPACethyl 2-(3-oxopentan-2-ylsulfanyl)acetate
SMILESCCOC(=O)CSC(C)C(=O)CC
InChIInChI=1S/C9H16O3S/c1-4-8(10)7(3)13-6-9(11)12-5-2/h7H,4-6H2,1-3H3
InChIKeyTZUBPYCLXUPGBO-UHFFFAOYSA-N
MW204.29 g/mol
LogP1.65
Rot. Bonds6

About ethyl 2-(3-oxopentan-2-ylsulfanyl)acetate

ethyl 2-(3-oxopentan-2-ylsulfanyl)acetate (PubChem CID 64866091) has the molecular formula C9H16O3S and a molecular weight of 204.29 g/mol. Its IUPAC name is ethyl 2-(3-oxopentan-2-ylsulfanyl)acetate.

Molecular Properties

Compound Nameethyl 2-(3-oxopentan-2-ylsulfanyl)acetate
PubChem CID64866091
Molecular FormulaC9H16O3S
Molecular Weight204.29 g/mol
Exact Mass204.08
IUPAC Nameethyl 2-(3-oxopentan-2-ylsulfanyl)acetate
SMILESCCOC(=O)CSC(C)C(=O)CC
InChIInChI=1S/C9H16O3S/c1-4-8(10)7(3)13-6-9(11)12-5-2/h7H,4-6H2,1-3H3
InChIKeyTZUBPYCLXUPGBO-UHFFFAOYSA-N
XLogP1.65
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.29
LogP ≤ 51.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 2-(1,1,1-trifluoropropan-2-ylsulfanyl)acetate
CID 134832826
ethyl 2-[1-(2,4-dichlorophenyl)-1-oxopropan-2-yl]sulfanylacetate
CID 43801775
2-(2-methylpropylsulfanyl)pentan-3-one
CID 60975313
ethyl 4-methyl-3,5-dioxoheptanoate
CID 169440232
ethyl 2-[(2S)-1-oxo-1-[(5-propan-2-yl-1,3,4-thiadiazol-2-yl)amino]propan-2-yl]sulfanylacetate
CID 7121062
ethyl 2-[1-(2,6-dichloroanilino)-1-oxopropan-2-yl]sulfanylacetate
CID 85010740
ethyl 2-[(2R)-1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl]sulfanylacetate
CID 29378721
ethyl 2-bromosulfanylacetate
CID 12575404
ethyl 2-[2-(2-ethoxy-2-oxoethyl)sulfanylethylsulfanyl]acetate
CID 86061361
ethyl 2-[(2S)-1-[(4-methoxyphenyl)methylamino]-1-oxopropan-2-yl]sulfanylacetate
CID 8604589
ethyl 2-[3-(2-ethoxy-2-oxoethyl)sulfanylpropylsulfanyl]acetate
CID 121219812
ethyl 2-(2-methylpropyl)-3-oxopentanoate
CID 141086544

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(3-oxopentan-2-ylsulfanyl)acetate?
The IUPAC name of ethyl 2-(3-oxopentan-2-ylsulfanyl)acetate (CID 64866091) is ethyl 2-(3-oxopentan-2-ylsulfanyl)acetate.
What is the SMILES notation for ethyl 2-(3-oxopentan-2-ylsulfanyl)acetate?
The canonical SMILES for ethyl 2-(3-oxopentan-2-ylsulfanyl)acetate is CCOC(=O)CSC(C)C(=O)CC.
What is the InChIKey of ethyl 2-(3-oxopentan-2-ylsulfanyl)acetate?
The InChIKey is TZUBPYCLXUPGBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16O3S/c1-4-8(10)7(3)13-6-9(11)12-5-2/h7H,4-6H2,1-3H3.
What are the key properties of ethyl 2-(3-oxopentan-2-ylsulfanyl)acetate?
ethyl 2-(3-oxopentan-2-ylsulfanyl)acetate has a molecular weight of 204.29 g/mol, XLogP of 1.65, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(3-oxopentan-2-ylsulfanyl)acetate is sourced from PubChem (CID 64866091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).