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

C15H24O6S2 — CID 159855363

IUPAC[(2R)-2-acetyl-5-methyl-4-oxo-5-sulfanylhexyl]sulfanylcarbonyloxymethyl 2-methylpropanoate
SMILESCC(=O)C(CSC(=O)OCOC(=O)C(C)C)CC(=O)C(C)(C)S
InChIInChI=1S/C15H24O6S2/c1-9(2)13(18)20-8-21-14(19)23-7-11(10(3)16)6-12(17)15(4,5)22/h9,11,22H,6-8H2,1-5H3
InChIKeyGVEKFGQZFYMGET-UHFFFAOYSA-N
MW364.49 g/mol
LogP2.89
Rot. Bonds9

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

[(2R)-2-acetyl-5-methyl-4-oxo-5-sulfanylhexyl]sulfanylcarbonyloxymethyl 2-methylpropanoate (PubChem CID 159855363) has the molecular formula C15H24O6S2 and a molecular weight of 364.49 g/mol. Its IUPAC name is [(2R)-2-acetyl-5-methyl-4-oxo-5-sulfanylhexyl]sulfanylcarbonyloxymethyl 2-methylpropanoate.

Molecular Properties

Compound Name[(2R)-2-acetyl-5-methyl-4-oxo-5-sulfanylhexyl]sulfanylcarbonyloxymethyl 2-methylpropanoate
PubChem CID159855363
Molecular FormulaC15H24O6S2
Molecular Weight364.49 g/mol
Exact Mass364.10
IUPAC Name[(2R)-2-acetyl-5-methyl-4-oxo-5-sulfanylhexyl]sulfanylcarbonyloxymethyl 2-methylpropanoate
SMILESCC(=O)C(CSC(=O)OCOC(=O)C(C)C)CC(=O)C(C)(C)S
InChIInChI=1S/C15H24O6S2/c1-9(2)13(18)20-8-21-14(19)23-7-11(10(3)16)6-12(17)15(4,5)22/h9,11,22H,6-8H2,1-5H3
InChIKeyGVEKFGQZFYMGET-UHFFFAOYSA-N
XLogP2.89
TPSA86.74 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.49
LogP ≤ 52.89
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'}

Analyze [(2R)-2-acetyl-5-methyl-4-oxo-5-sulfanylhexyl]sulfanylcarbonyloxymethyl 2-methylpropanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl (2R)-5-methyl-2-(2-methylpropanoyloxymethoxycarbonylsulfanylmethyl)-4-oxo-5-sulfanylhexanoate
CID 158711526
[(2R)-2-acetyl-5-methyl-4-oxo-5-sulfanylhexyl]sulfanylcarbonyloxymethyl propanoate
CID 159855362
(2S)-2-acetamido-3-(2-methylpropanoyloxymethoxycarbonylsulfanyl)propanoic acid
CID 126705122
S-[(2R)-2-acetyl-5-methyl-4-oxo-5-sulfanylhexyl] furan-2-carbothioate
CID 161241418
propan-2-yl (2R)-5-methyl-4-oxo-5-(propanoyloxymethoxycarbonylsulfanyl)-2-(propanoyloxymethoxycarbonylsulfanylmethyl)hexanoate
CID 160634838
[(2R)-2-[(2-methyl-2-sulfanylpropanoyl)amino]-3-oxo-3-phenylmethoxypropyl]sulfanylcarbonyloxymethyl 2-methylpropanoate
CID 134482987
(2R)-3-acetylsulfanyl-2-[[2-methyl-2-(2-methylpropanoyloxymethoxycarbonylsulfanyl)propanoyl]amino]propanoic acid
CID 134483128
[(2S)-2-aminopropanoyl]oxymethyl 2-methylpropanoate
CID 155408739
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-methylpropanoyloxymethyl 2-amino-3-methylbutanoate
CID 156731483

Frequently Asked Questions

What is the IUPAC name of [(2R)-2-acetyl-5-methyl-4-oxo-5-sulfanylhexyl]sulfanylcarbonyloxymethyl 2-methylpropanoate?
The IUPAC name of [(2R)-2-acetyl-5-methyl-4-oxo-5-sulfanylhexyl]sulfanylcarbonyloxymethyl 2-methylpropanoate (CID 159855363) is [(2R)-2-acetyl-5-methyl-4-oxo-5-sulfanylhexyl]sulfanylcarbonyloxymethyl 2-methylpropanoate.
What is the SMILES notation for [(2R)-2-acetyl-5-methyl-4-oxo-5-sulfanylhexyl]sulfanylcarbonyloxymethyl 2-methylpropanoate?
The canonical SMILES for [(2R)-2-acetyl-5-methyl-4-oxo-5-sulfanylhexyl]sulfanylcarbonyloxymethyl 2-methylpropanoate is CC(=O)C(CSC(=O)OCOC(=O)C(C)C)CC(=O)C(C)(C)S.
What is the InChIKey of [(2R)-2-acetyl-5-methyl-4-oxo-5-sulfanylhexyl]sulfanylcarbonyloxymethyl 2-methylpropanoate?
The InChIKey is GVEKFGQZFYMGET-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24O6S2/c1-9(2)13(18)20-8-21-14(19)23-7-11(10(3)16)6-12(17)15(4,5)22/h9,11,22H,6-8H2,1-5H3.
What are the key properties of [(2R)-2-acetyl-5-methyl-4-oxo-5-sulfanylhexyl]sulfanylcarbonyloxymethyl 2-methylpropanoate?
[(2R)-2-acetyl-5-methyl-4-oxo-5-sulfanylhexyl]sulfanylcarbonyloxymethyl 2-methylpropanoate has a molecular weight of 364.49 g/mol, XLogP of 2.89, 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 2-methylpropanoate is sourced from PubChem (CID 159855363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).