(1-benzylsulfanyl-5-oxohexan-3-yl) 3-(3-methoxybutanoyloxy)pentanoate

C23H34O6S — CID 20600529

IUPAC(1-benzylsulfanyl-5-oxohexan-3-yl) 3-(3-methoxybutanoyloxy)pentanoate
SMILESCCC(CC(=O)OC(CCSCc1ccccc1)CC(C)=O)OC(=O)CC(C)OC
InChIInChI=1S/C23H34O6S/c1-5-20(28-22(25)14-18(3)27-4)15-23(26)29-21(13-17(2)24)11-12-30-16-19-9-7-6-8-10-19/h6-10,18,20-21H,5,11-16H2,1-4H3
InChIKeySLQQENSLUNFXDP-UHFFFAOYSA-N
MW438.59 g/mol
LogP4.34
Rot. Bonds15

About (1-benzylsulfanyl-5-oxohexan-3-yl) 3-(3-methoxybutanoyloxy)pentanoate

(1-benzylsulfanyl-5-oxohexan-3-yl) 3-(3-methoxybutanoyloxy)pentanoate (PubChem CID 20600529) has the molecular formula C23H34O6S and a molecular weight of 438.59 g/mol. Its IUPAC name is (1-benzylsulfanyl-5-oxohexan-3-yl) 3-(3-methoxybutanoyloxy)pentanoate.

Molecular Properties

Compound Name(1-benzylsulfanyl-5-oxohexan-3-yl) 3-(3-methoxybutanoyloxy)pentanoate
PubChem CID20600529
Molecular FormulaC23H34O6S
Molecular Weight438.59 g/mol
Exact Mass438.21
IUPAC Name(1-benzylsulfanyl-5-oxohexan-3-yl) 3-(3-methoxybutanoyloxy)pentanoate
SMILESCCC(CC(=O)OC(CCSCc1ccccc1)CC(C)=O)OC(=O)CC(C)OC
InChIInChI=1S/C23H34O6S/c1-5-20(28-22(25)14-18(3)27-4)15-23(26)29-21(13-17(2)24)11-12-30-16-19-9-7-6-8-10-19/h6-10,18,20-21H,5,11-16H2,1-4H3
InChIKeySLQQENSLUNFXDP-UHFFFAOYSA-N
XLogP4.34
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds15
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.59
LogP ≤ 54.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze (1-benzylsulfanyl-5-oxohexan-3-yl) 3-(3-methoxybutanoyloxy)pentanoate with MolForge

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Related Compounds

ethyl 1-benzyl-1,3-dioxo-5,6-dihydro-4H-thiopyran-2-carboxylate
CID 14176850
Xcqqohpbriupny-uxblzvdnsa-
CID 14176852
Diethyl 2-{[(3-methoxy-3-oxopropyl)sulfanyl](phenyl)methyl}malonate
CID 129839748
Diethyl 2-{[(3-methoxy-3-oxopropyl)sulfanyl](4-methylphenyl)methyl}malonate
CID 129840000
Ethyl 2-acetylsulfanyl-3-phenylpropanoate
CID 11184320
Butanoic acid, 3-methyl-3-[(phenylmethyl)thio]-, ethyl ester
CID 11218969
methyl (3S)-5-benzylsulfanyl-3-[tert-butyl(dimethyl)silyl]oxy-5-oxopentanoate
CID 11516497
5-[(4-Fluorophenyl)methylsulfanyl]-4-methoxypentan-2-one
CID 20806777
6-[(4-Fluorophenyl)methylsulfanyl]-4-methoxyhexan-2-one
CID 20806778
2-Oxodec-6-en-4-yl 3-[3-[4-[(4-fluorophenyl)methylsulfanyl]-3-methoxybutanoyl]oxybutanoyloxy]hept-5-enoate
CID 59067563
2-Oxodec-6-en-4-yl 3-[3-[5-[(4-fluorophenyl)methylsulfanyl]-3-methoxypentanoyl]oxybutanoyloxy]hept-5-enoate
CID 59067565
2-[(4-Fluorophenyl)methylsulfanyl]-3-hydroxypentanoic acid
CID 68850545

Frequently Asked Questions

What is the IUPAC name of (1-benzylsulfanyl-5-oxohexan-3-yl) 3-(3-methoxybutanoyloxy)pentanoate?
The IUPAC name of (1-benzylsulfanyl-5-oxohexan-3-yl) 3-(3-methoxybutanoyloxy)pentanoate (CID 20600529) is (1-benzylsulfanyl-5-oxohexan-3-yl) 3-(3-methoxybutanoyloxy)pentanoate.
What is the SMILES notation for (1-benzylsulfanyl-5-oxohexan-3-yl) 3-(3-methoxybutanoyloxy)pentanoate?
The canonical SMILES for (1-benzylsulfanyl-5-oxohexan-3-yl) 3-(3-methoxybutanoyloxy)pentanoate is CCC(CC(=O)OC(CCSCc1ccccc1)CC(C)=O)OC(=O)CC(C)OC.
What is the InChIKey of (1-benzylsulfanyl-5-oxohexan-3-yl) 3-(3-methoxybutanoyloxy)pentanoate?
The InChIKey is SLQQENSLUNFXDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H34O6S/c1-5-20(28-22(25)14-18(3)27-4)15-23(26)29-21(13-17(2)24)11-12-30-16-19-9-7-6-8-10-19/h6-10,18,20-21H,5,11-16H2,1-4H3.
What are the key properties of (1-benzylsulfanyl-5-oxohexan-3-yl) 3-(3-methoxybutanoyloxy)pentanoate?
(1-benzylsulfanyl-5-oxohexan-3-yl) 3-(3-methoxybutanoyloxy)pentanoate has a molecular weight of 438.59 g/mol, XLogP of 4.34, 15 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1-benzylsulfanyl-5-oxohexan-3-yl) 3-(3-methoxybutanoyloxy)pentanoate is sourced from PubChem (CID 20600529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).