[(1S)-1-(3,6-dioxoheptan-2-ylsulfanylcarbonyloxy)ethyl] 2-methylpropanoate

C14H22O6S — CID 157484951

IUPAC[(1S)-1-(3,6-dioxoheptan-2-ylsulfanylcarbonyloxy)ethyl] 2-methylpropanoate
SMILESCC(=O)CCC(=O)C(C)SC(=O)O[C@@H](C)OC(=O)C(C)C
InChIInChI=1S/C14H22O6S/c1-8(2)13(17)19-11(5)20-14(18)21-10(4)12(16)7-6-9(3)15/h8,10-11H,6-7H2,1-5H3/t10?,11-/m0/s1
InChIKeyQBTNHASFCOMFOY-DTIOYNMSSA-N
MW318.39 g/mol
LogP2.73
Rot. Bonds8

About [(1S)-1-(3,6-dioxoheptan-2-ylsulfanylcarbonyloxy)ethyl] 2-methylpropanoate

[(1S)-1-(3,6-dioxoheptan-2-ylsulfanylcarbonyloxy)ethyl] 2-methylpropanoate (PubChem CID 157484951) has the molecular formula C14H22O6S and a molecular weight of 318.39 g/mol. Its IUPAC name is [(1S)-1-(3,6-dioxoheptan-2-ylsulfanylcarbonyloxy)ethyl] 2-methylpropanoate.

Molecular Properties

Compound Name[(1S)-1-(3,6-dioxoheptan-2-ylsulfanylcarbonyloxy)ethyl] 2-methylpropanoate
PubChem CID157484951
Molecular FormulaC14H22O6S
Molecular Weight318.39 g/mol
Exact Mass318.11
IUPAC Name[(1S)-1-(3,6-dioxoheptan-2-ylsulfanylcarbonyloxy)ethyl] 2-methylpropanoate
SMILESCC(=O)CCC(=O)C(C)SC(=O)O[C@@H](C)OC(=O)C(C)C
InChIInChI=1S/C14H22O6S/c1-8(2)13(17)19-11(5)20-14(18)21-10(4)12(16)7-6-9(3)15/h8,10-11H,6-7H2,1-5H3/t10?,11-/m0/s1
InChIKeyQBTNHASFCOMFOY-DTIOYNMSSA-N
XLogP2.73
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.39
LogP ≤ 52.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Related Compounds

3,6-dioxoheptan-2-ylsulfanylcarbonyloxymethyl cyclohexanecarboxylate
CID 157372433
1-(2-methylpropanoyloxy)ethyl 4-[1-(2-methylpropanoyloxy)ethoxycarbonylsulfanyl]butanoate
CID 157352504
1-carbonochloridoyloxyethyl 2-methylpropanoate
CID 19067199
methane;1-propanoyloxyethyl 2-methylpropanoate
CID 161244899
hexane-2,5-dione
CID 8035
1-(2-aminoethylsulfanylcarbonyloxy)ethyl acetate
CID 126709601
[(1S)-1-ethylsulfanylcarbonyloxyethyl] acetate
CID 124673928
[2-(2,5-dioxohexylamino)-2-oxoethyl] 2-methylpropanoate;N-(2,5-dioxohexyl)-5-methyl-4-oxohexanamide;2,5-dioxohexyl 2-methylpropanoate;9-methyldecane-2,5,8-trione
CID 157209055
1-(2-methylpropanoyloxy)ethyl 2-ethylhexanoate
CID 171426062
2-[1-arsanyl-2-[(1R)-1-(2-methylpropanoyloxy)ethoxy]-2-oxoethyl]-5-methylhexanoic acid;hydrate
CID 173099943
6-nitroheptane-2,5-dione
CID 15176516
[(2R)-1-aminopropan-2-yl] 2-methylpropanoate
CID 87536097

Frequently Asked Questions

What is the IUPAC name of [(1S)-1-(3,6-dioxoheptan-2-ylsulfanylcarbonyloxy)ethyl] 2-methylpropanoate?
The IUPAC name of [(1S)-1-(3,6-dioxoheptan-2-ylsulfanylcarbonyloxy)ethyl] 2-methylpropanoate (CID 157484951) is [(1S)-1-(3,6-dioxoheptan-2-ylsulfanylcarbonyloxy)ethyl] 2-methylpropanoate.
What is the SMILES notation for [(1S)-1-(3,6-dioxoheptan-2-ylsulfanylcarbonyloxy)ethyl] 2-methylpropanoate?
The canonical SMILES for [(1S)-1-(3,6-dioxoheptan-2-ylsulfanylcarbonyloxy)ethyl] 2-methylpropanoate is CC(=O)CCC(=O)C(C)SC(=O)O[C@@H](C)OC(=O)C(C)C.
What is the InChIKey of [(1S)-1-(3,6-dioxoheptan-2-ylsulfanylcarbonyloxy)ethyl] 2-methylpropanoate?
The InChIKey is QBTNHASFCOMFOY-DTIOYNMSSA-N. The full InChI is InChI=1S/C14H22O6S/c1-8(2)13(17)19-11(5)20-14(18)21-10(4)12(16)7-6-9(3)15/h8,10-11H,6-7H2,1-5H3/t10?,11-/m0/s1.
What are the key properties of [(1S)-1-(3,6-dioxoheptan-2-ylsulfanylcarbonyloxy)ethyl] 2-methylpropanoate?
[(1S)-1-(3,6-dioxoheptan-2-ylsulfanylcarbonyloxy)ethyl] 2-methylpropanoate has a molecular weight of 318.39 g/mol, XLogP of 2.73, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-1-(3,6-dioxoheptan-2-ylsulfanylcarbonyloxy)ethyl] 2-methylpropanoate is sourced from PubChem (CID 157484951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).