methyl 8-benzylsulfinyloctanoate

C16H24O3S — CID 14682042

IUPACmethyl 8-benzylsulfinyloctanoate
SMILESCOC(=O)CCCCCCCS(=O)Cc1ccccc1
InChIInChI=1S/C16H24O3S/c1-19-16(17)12-8-3-2-4-9-13-20(18)14-15-10-6-5-7-11-15/h5-7,10-11H,2-4,8-9,12-14H2,1H3
InChIKeyQNSWQULASITAAF-UHFFFAOYSA-N
MW296.43 g/mol
LogP3.45
Rot. Bonds10

About methyl 8-benzylsulfinyloctanoate

methyl 8-benzylsulfinyloctanoate (PubChem CID 14682042) has the molecular formula C16H24O3S and a molecular weight of 296.43 g/mol. Its IUPAC name is methyl 8-benzylsulfinyloctanoate.

Molecular Properties

Compound Namemethyl 8-benzylsulfinyloctanoate
PubChem CID14682042
Molecular FormulaC16H24O3S
Molecular Weight296.43 g/mol
Exact Mass296.14
IUPAC Namemethyl 8-benzylsulfinyloctanoate
SMILESCOC(=O)CCCCCCCS(=O)Cc1ccccc1
InChIInChI=1S/C16H24O3S/c1-19-16(17)12-8-3-2-4-9-13-20(18)14-15-10-6-5-7-11-15/h5-7,10-11H,2-4,8-9,12-14H2,1H3
InChIKeyQNSWQULASITAAF-UHFFFAOYSA-N
XLogP3.45
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.43
LogP ≤ 53.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

6,8-Bis((phenylmethyl)thio)octanoic acid
CID 24770514
Ethyl 6-benzylsulfonylcyclohexene-1-carboxylate
CID 22026135
(S)-2-acetylthio-3-phenylpropanoic acid
CID 10176891
2-[(Acetylthio)methyl]-3-phenylpropionic Acid
CID 9991796
2-beta-Carbomethoxy-3-alpha-phenyl-8-thiabicyclo[3.2.1]-octane
CID 44422761
2-beta-Carbomethoxy-3-beta-phenyl-8-thiabicyclo[3.2.1]octane
CID 44422777
2-beta-Carbomethoxy-3-alpha-phenyl-8-oxo-8-thiabicyclo[3.2.1]octane
CID 44422790
methyl (2R,3R)-3-(3,4-difluorophenyl)-8-oxo-8lambda4-thiabicyclo[3.2.1]octane-2-carboxylate
CID 44422795
Ethyl 6-(1-phenylethylsulfonyl)cyclohexene-1-carboxylate
CID 44593511
Ethyl 2-benzyl-1,3-dithiane-2-carboxylate
CID 303709
Methyl 10-phenyldecanoate
CID 561590
Methyl 11-phenyl-undecanoate
CID 10660115

Frequently Asked Questions

What is the IUPAC name of methyl 8-benzylsulfinyloctanoate?
The IUPAC name of methyl 8-benzylsulfinyloctanoate (CID 14682042) is methyl 8-benzylsulfinyloctanoate.
What is the SMILES notation for methyl 8-benzylsulfinyloctanoate?
The canonical SMILES for methyl 8-benzylsulfinyloctanoate is COC(=O)CCCCCCCS(=O)Cc1ccccc1.
What is the InChIKey of methyl 8-benzylsulfinyloctanoate?
The InChIKey is QNSWQULASITAAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24O3S/c1-19-16(17)12-8-3-2-4-9-13-20(18)14-15-10-6-5-7-11-15/h5-7,10-11H,2-4,8-9,12-14H2,1H3.
What are the key properties of methyl 8-benzylsulfinyloctanoate?
methyl 8-benzylsulfinyloctanoate has a molecular weight of 296.43 g/mol, XLogP of 3.45, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 8-benzylsulfinyloctanoate is sourced from PubChem (CID 14682042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).