methyl 8-benzylsulfanyl-3-oxooctanoate

C16H22O3S — CID 155578750

IUPACmethyl 8-benzylsulfanyl-3-oxooctanoate
SMILESCOC(=O)CC(=O)CCCCCSCc1ccccc1
InChIInChI=1S/C16H22O3S/c1-19-16(18)12-15(17)10-6-3-7-11-20-13-14-8-4-2-5-9-14/h2,4-5,8-9H,3,6-7,10-13H2,1H3
InChIKeyBUCSEZKQZODHEQ-UHFFFAOYSA-N
MW294.42 g/mol
LogP3.61
Rot. Bonds10

About methyl 8-benzylsulfanyl-3-oxooctanoate

methyl 8-benzylsulfanyl-3-oxooctanoate (PubChem CID 155578750) has the molecular formula C16H22O3S and a molecular weight of 294.42 g/mol. Its IUPAC name is methyl 8-benzylsulfanyl-3-oxooctanoate.

Molecular Properties

Compound Namemethyl 8-benzylsulfanyl-3-oxooctanoate
PubChem CID155578750
Molecular FormulaC16H22O3S
Molecular Weight294.42 g/mol
Exact Mass294.13
IUPAC Namemethyl 8-benzylsulfanyl-3-oxooctanoate
SMILESCOC(=O)CC(=O)CCCCCSCc1ccccc1
InChIInChI=1S/C16H22O3S/c1-19-16(18)12-15(17)10-6-3-7-11-20-13-14-8-4-2-5-9-14/h2,4-5,8-9H,3,6-7,10-13H2,1H3
InChIKeyBUCSEZKQZODHEQ-UHFFFAOYSA-N
XLogP3.61
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.42
LogP ≤ 53.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

methyl 5-benzylsulfanyl-3-oxopentanoate
CID 54449013
methyl 3-oxo-6-phenylhexanoate
CID 12701554
4-benzylsulfanylbutanoic acid
CID 22388924
5-[(3-methoxycarbonylphenyl)methylsulfanyl]pentanoic acid
CID 117097914
3-benzylsulfanylpropylsulfanylmethylbenzene
CID 13214429
3-[3-(3-benzylsulfanylpropylsulfanyl)propylsulfanyl]propylsulfanylmethylbenzene
CID 15805005
methyl 3-[(4-methylphenyl)methylsulfanyl]propanoate
CID 17380371
methyl (3R)-4-benzylsulfanyl-3-hydroxybutanoate
CID 111112332
tert-butyl N-(3-benzylsulfanylpropyl)carbamate
CID 71600352
[(2R)-2-methyl-3-phenylpropyl] 3-oxo-10-phenyldecanoate
CID 70251428
methyl 4-(benzylsulfanylmethyl)hexanoate
CID 57000248
4-benzylsulfanyl-2-oxobutanoic acid
CID 66780181

Frequently Asked Questions

What is the IUPAC name of methyl 8-benzylsulfanyl-3-oxooctanoate?
The IUPAC name of methyl 8-benzylsulfanyl-3-oxooctanoate (CID 155578750) is methyl 8-benzylsulfanyl-3-oxooctanoate.
What is the SMILES notation for methyl 8-benzylsulfanyl-3-oxooctanoate?
The canonical SMILES for methyl 8-benzylsulfanyl-3-oxooctanoate is COC(=O)CC(=O)CCCCCSCc1ccccc1.
What is the InChIKey of methyl 8-benzylsulfanyl-3-oxooctanoate?
The InChIKey is BUCSEZKQZODHEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22O3S/c1-19-16(18)12-15(17)10-6-3-7-11-20-13-14-8-4-2-5-9-14/h2,4-5,8-9H,3,6-7,10-13H2,1H3.
What are the key properties of methyl 8-benzylsulfanyl-3-oxooctanoate?
methyl 8-benzylsulfanyl-3-oxooctanoate has a molecular weight of 294.42 g/mol, XLogP of 3.61, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 8-benzylsulfanyl-3-oxooctanoate is sourced from PubChem (CID 155578750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).