methyl 8-hydroxy-6-propanoylsulfanyloctanoate

C12H22O4S — CID 154110353

IUPACmethyl 8-hydroxy-6-propanoylsulfanyloctanoate
SMILESCCC(=O)SC(CCO)CCCCC(=O)OC
InChIInChI=1S/C12H22O4S/c1-3-12(15)17-10(8-9-13)6-4-5-7-11(14)16-2/h10,13H,3-9H2,1-2H3
InChIKeyDWRRGWHENIJQDA-UHFFFAOYSA-N
MW262.37 g/mol
LogP2.14
Rot. Bonds9

About methyl 8-hydroxy-6-propanoylsulfanyloctanoate

methyl 8-hydroxy-6-propanoylsulfanyloctanoate (PubChem CID 154110353) has the molecular formula C12H22O4S and a molecular weight of 262.37 g/mol. Its IUPAC name is methyl 8-hydroxy-6-propanoylsulfanyloctanoate.

Molecular Properties

Compound Namemethyl 8-hydroxy-6-propanoylsulfanyloctanoate
PubChem CID154110353
Molecular FormulaC12H22O4S
Molecular Weight262.37 g/mol
Exact Mass262.12
IUPAC Namemethyl 8-hydroxy-6-propanoylsulfanyloctanoate
SMILESCCC(=O)SC(CCO)CCCCC(=O)OC
InChIInChI=1S/C12H22O4S/c1-3-12(15)17-10(8-9-13)6-4-5-7-11(14)16-2/h10,13H,3-9H2,1-2H3
InChIKeyDWRRGWHENIJQDA-UHFFFAOYSA-N
XLogP2.14
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.37
LogP ≤ 52.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl (6S)-6-ethyl-8-hydroxyoctanoate
CID 118889774
methyl (6R)-6,8-dihydroxyoctanoate
CID 10442514
S-triacontan-13-yl propanethioate
CID 57225678
methyl 18-propylhenicosanoate
CID 546011
methyl 11,11-difluoroundecanoate
CID 121008047
methyl (9R,10R)-9,10,16-trihydroxyhexadecanoate
CID 10687049
methyl 10,18-dihydroxyoctadecanoate
CID 129219404
methyl (9S)-9,16-dihydroxyhexadecanoate
CID 162875043
methyl (12R)-12-hydroxy-10-(2-hydroxyethylsulfanyl)octadecanoate
CID 129103266
methyl 14-hydroxytetradecanoate
CID 13245690
methyl 5,7-dihydroxyheptanoate
CID 123290947
methyl 6-acetylnonanoate
CID 101282206

Frequently Asked Questions

What is the IUPAC name of methyl 8-hydroxy-6-propanoylsulfanyloctanoate?
The IUPAC name of methyl 8-hydroxy-6-propanoylsulfanyloctanoate (CID 154110353) is methyl 8-hydroxy-6-propanoylsulfanyloctanoate.
What is the SMILES notation for methyl 8-hydroxy-6-propanoylsulfanyloctanoate?
The canonical SMILES for methyl 8-hydroxy-6-propanoylsulfanyloctanoate is CCC(=O)SC(CCO)CCCCC(=O)OC.
What is the InChIKey of methyl 8-hydroxy-6-propanoylsulfanyloctanoate?
The InChIKey is DWRRGWHENIJQDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22O4S/c1-3-12(15)17-10(8-9-13)6-4-5-7-11(14)16-2/h10,13H,3-9H2,1-2H3.
What are the key properties of methyl 8-hydroxy-6-propanoylsulfanyloctanoate?
methyl 8-hydroxy-6-propanoylsulfanyloctanoate has a molecular weight of 262.37 g/mol, XLogP of 2.14, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 8-hydroxy-6-propanoylsulfanyloctanoate is sourced from PubChem (CID 154110353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).