[(2R)-2-acetyl-5-methyl-4-oxo-5-sulfanylhexyl]sulfanylcarbonyloxymethyl propanoate

C14H22O6S2 — CID 159855362

IUPAC[(2R)-2-acetyl-5-methyl-4-oxo-5-sulfanylhexyl]sulfanylcarbonyloxymethyl propanoate
SMILESCCC(=O)OCOC(=O)SCC(CC(=O)C(C)(C)S)C(C)=O
InChIInChI=1S/C14H22O6S2/c1-5-12(17)19-8-20-13(18)22-7-10(9(2)15)6-11(16)14(3,4)21/h10,21H,5-8H2,1-4H3
InChIKeyGSSODJIXAJETNE-UHFFFAOYSA-N
MW350.46 g/mol
LogP2.64
Rot. Bonds9

About [(2R)-2-acetyl-5-methyl-4-oxo-5-sulfanylhexyl]sulfanylcarbonyloxymethyl propanoate

[(2R)-2-acetyl-5-methyl-4-oxo-5-sulfanylhexyl]sulfanylcarbonyloxymethyl propanoate (PubChem CID 159855362) has the molecular formula C14H22O6S2 and a molecular weight of 350.46 g/mol. Its IUPAC name is [(2R)-2-acetyl-5-methyl-4-oxo-5-sulfanylhexyl]sulfanylcarbonyloxymethyl propanoate.

Molecular Properties

Compound Name[(2R)-2-acetyl-5-methyl-4-oxo-5-sulfanylhexyl]sulfanylcarbonyloxymethyl propanoate
PubChem CID159855362
Molecular FormulaC14H22O6S2
Molecular Weight350.46 g/mol
Exact Mass350.09
IUPAC Name[(2R)-2-acetyl-5-methyl-4-oxo-5-sulfanylhexyl]sulfanylcarbonyloxymethyl propanoate
SMILESCCC(=O)OCOC(=O)SCC(CC(=O)C(C)(C)S)C(C)=O
InChIInChI=1S/C14H22O6S2/c1-5-12(17)19-8-20-13(18)22-7-10(9(2)15)6-11(16)14(3,4)21/h10,21H,5-8H2,1-4H3
InChIKeyGSSODJIXAJETNE-UHFFFAOYSA-N
XLogP2.64
TPSA86.74 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.46
LogP ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

[(2R)-2-acetyl-5-methyl-4-oxo-5-sulfanylhexyl]sulfanylcarbonyloxymethyl 2-methylpropanoate
CID 159855363
ethyl (2R)-5-methyl-2-(2-methylpropanoyloxymethoxycarbonylsulfanylmethyl)-4-oxo-5-sulfanylhexanoate
CID 158711526
propan-2-yl (2R)-5-methyl-4-oxo-5-(propanoyloxymethoxycarbonylsulfanyl)-2-(propanoyloxymethoxycarbonylsulfanylmethyl)hexanoate
CID 160634838
methyl (2R)-2-amino-3-(propanoyloxymethoxycarbonylsulfanyl)propanoate
CID 142436470
S-[(2R)-2-acetyl-5-methyl-4-oxo-5-sulfanylhexyl] furan-2-carbothioate
CID 161241418
cyclohexyl (2R)-2-[[2-methyl-2-(propanoyloxymethoxycarbonylsulfanyl)propanoyl]amino]-3-(propanoyloxymethoxycarbonylsulfanyl)propanoate
CID 134483005
2-acetamido-3-methyl-3-(propanoyloxymethoxycarbonylsulfanyl)butanoic acid
CID 129066230
methyl (2R)-5-(acetyloxymethoxycarbonylsulfanyl)-5-methyl-4-oxo-2-(sulfanylmethyl)hexanoate
CID 158382344
cyclohexyl (2R)-3-(acetyloxymethoxycarbonylsulfanyl)-2-[(2-methyl-2-sulfanylpropanoyl)amino]propanoate
CID 134483191
methyl (2R)-3-(acetyloxymethoxycarbonylsulfanyl)-2-aminopropanoate
CID 142436138
(2-methyl-3-oxopentan-2-yl)oxymethyl propanoate
CID 58877449
2-[2-(propanoyloxymethoxycarbonylsulfanyl)propanoylamino]acetic acid
CID 129126868

Frequently Asked Questions

What is the IUPAC name of [(2R)-2-acetyl-5-methyl-4-oxo-5-sulfanylhexyl]sulfanylcarbonyloxymethyl propanoate?
The IUPAC name of [(2R)-2-acetyl-5-methyl-4-oxo-5-sulfanylhexyl]sulfanylcarbonyloxymethyl propanoate (CID 159855362) is [(2R)-2-acetyl-5-methyl-4-oxo-5-sulfanylhexyl]sulfanylcarbonyloxymethyl propanoate.
What is the SMILES notation for [(2R)-2-acetyl-5-methyl-4-oxo-5-sulfanylhexyl]sulfanylcarbonyloxymethyl propanoate?
The canonical SMILES for [(2R)-2-acetyl-5-methyl-4-oxo-5-sulfanylhexyl]sulfanylcarbonyloxymethyl propanoate is CCC(=O)OCOC(=O)SCC(CC(=O)C(C)(C)S)C(C)=O.
What is the InChIKey of [(2R)-2-acetyl-5-methyl-4-oxo-5-sulfanylhexyl]sulfanylcarbonyloxymethyl propanoate?
The InChIKey is GSSODJIXAJETNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22O6S2/c1-5-12(17)19-8-20-13(18)22-7-10(9(2)15)6-11(16)14(3,4)21/h10,21H,5-8H2,1-4H3.
What are the key properties of [(2R)-2-acetyl-5-methyl-4-oxo-5-sulfanylhexyl]sulfanylcarbonyloxymethyl propanoate?
[(2R)-2-acetyl-5-methyl-4-oxo-5-sulfanylhexyl]sulfanylcarbonyloxymethyl propanoate has a molecular weight of 350.46 g/mol, XLogP of 2.64, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-2-acetyl-5-methyl-4-oxo-5-sulfanylhexyl]sulfanylcarbonyloxymethyl propanoate is sourced from PubChem (CID 159855362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).