1-(2-methylpropanoyloxy)ethyl 4-[1-(2-methylpropanoyloxy)ethoxycarbonylsulfanyl]butanoate

C17H28O8S — CID 157352504

IUPAC1-(2-methylpropanoyloxy)ethyl 4-[1-(2-methylpropanoyloxy)ethoxycarbonylsulfanyl]butanoate
SMILESCC(OC(=O)CCCSC(=O)OC(C)OC(=O)C(C)C)OC(=O)C(C)C
InChIInChI=1S/C17H28O8S/c1-10(2)15(19)23-12(5)22-14(18)8-7-9-26-17(21)25-13(6)24-16(20)11(3)4/h10-13H,7-9H2,1-6H3
InChIKeyUHHOMAINDGNJES-UHFFFAOYSA-N
MW392.47 g/mol
LogP3.27
Rot. Bonds10

About 1-(2-methylpropanoyloxy)ethyl 4-[1-(2-methylpropanoyloxy)ethoxycarbonylsulfanyl]butanoate

1-(2-methylpropanoyloxy)ethyl 4-[1-(2-methylpropanoyloxy)ethoxycarbonylsulfanyl]butanoate (PubChem CID 157352504) has the molecular formula C17H28O8S and a molecular weight of 392.47 g/mol. Its IUPAC name is 1-(2-methylpropanoyloxy)ethyl 4-[1-(2-methylpropanoyloxy)ethoxycarbonylsulfanyl]butanoate.

Molecular Properties

Compound Name1-(2-methylpropanoyloxy)ethyl 4-[1-(2-methylpropanoyloxy)ethoxycarbonylsulfanyl]butanoate
PubChem CID157352504
Molecular FormulaC17H28O8S
Molecular Weight392.47 g/mol
Exact Mass392.15
IUPAC Name1-(2-methylpropanoyloxy)ethyl 4-[1-(2-methylpropanoyloxy)ethoxycarbonylsulfanyl]butanoate
SMILESCC(OC(=O)CCCSC(=O)OC(C)OC(=O)C(C)C)OC(=O)C(C)C
InChIInChI=1S/C17H28O8S/c1-10(2)15(19)23-12(5)22-14(18)8-7-9-26-17(21)25-13(6)24-16(20)11(3)4/h10-13H,7-9H2,1-6H3
InChIKeyUHHOMAINDGNJES-UHFFFAOYSA-N
XLogP3.27
TPSA105.20 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.47
LogP ≤ 53.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 1-(2-methylpropanoyloxy)ethyl 4-[1-(2-methylpropanoyloxy)ethoxycarbonylsulfanyl]butanoate 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

[(1S)-1-[4-[(1R)-1-(2,2-dimethylpropanoyloxy)ethoxy]carbonylsulfanylbutanoyloxy]ethyl] 2,2-dimethylpropanoate
CID 159609308
methane;1-propanoyloxyethyl 2-methylpropanoate
CID 161244899
1-[4-[3-[2,2-dimethyl-4-[1-(2-methylpropanoyloxy)ethoxycarbonylsulfanyl]butoxy]sulfonylpropylsulfonyloxy]-3,3-dimethylbutyl]sulfanylcarbonyloxyethyl 2-methylpropanoate
CID 88862904
1-(2-aminoethylsulfanylcarbonyloxy)ethyl acetate
CID 126709601
1-(2-aminoethylsulfanylcarbonyloxy)ethyl 2-ethylbutanoate;ethane
CID 142436114
[(1S)-1-(3,6-dioxoheptan-2-ylsulfanylcarbonyloxy)ethyl] 2-methylpropanoate
CID 157484951
propan-2-yl 4-carbamimidoylsulfanylbutanoate
CID 71563976
bis(1-ethoxycarbonyloxyethyl) hexanedioate
CID 87582906
bis(1-methoxycarbonyloxyethyl) nonanedioate
CID 91318095
bis(1-aminoethyl) pentanedioate
CID 155104048
1-carbonochloridoyloxyethyl 2-methylpropanoate
CID 19067199
1-(3-octadecylsulfanylpropanoyloxy)ethyl 3-octadecylsulfanylpropanoate
CID 173281371

Frequently Asked Questions

What is the IUPAC name of 1-(2-methylpropanoyloxy)ethyl 4-[1-(2-methylpropanoyloxy)ethoxycarbonylsulfanyl]butanoate?
The IUPAC name of 1-(2-methylpropanoyloxy)ethyl 4-[1-(2-methylpropanoyloxy)ethoxycarbonylsulfanyl]butanoate (CID 157352504) is 1-(2-methylpropanoyloxy)ethyl 4-[1-(2-methylpropanoyloxy)ethoxycarbonylsulfanyl]butanoate.
What is the SMILES notation for 1-(2-methylpropanoyloxy)ethyl 4-[1-(2-methylpropanoyloxy)ethoxycarbonylsulfanyl]butanoate?
The canonical SMILES for 1-(2-methylpropanoyloxy)ethyl 4-[1-(2-methylpropanoyloxy)ethoxycarbonylsulfanyl]butanoate is CC(OC(=O)CCCSC(=O)OC(C)OC(=O)C(C)C)OC(=O)C(C)C.
What is the InChIKey of 1-(2-methylpropanoyloxy)ethyl 4-[1-(2-methylpropanoyloxy)ethoxycarbonylsulfanyl]butanoate?
The InChIKey is UHHOMAINDGNJES-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28O8S/c1-10(2)15(19)23-12(5)22-14(18)8-7-9-26-17(21)25-13(6)24-16(20)11(3)4/h10-13H,7-9H2,1-6H3.
What are the key properties of 1-(2-methylpropanoyloxy)ethyl 4-[1-(2-methylpropanoyloxy)ethoxycarbonylsulfanyl]butanoate?
1-(2-methylpropanoyloxy)ethyl 4-[1-(2-methylpropanoyloxy)ethoxycarbonylsulfanyl]butanoate has a molecular weight of 392.47 g/mol, XLogP of 3.27, 10 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methylpropanoyloxy)ethyl 4-[1-(2-methylpropanoyloxy)ethoxycarbonylsulfanyl]butanoate is sourced from PubChem (CID 157352504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).