methyl (6S)-8-tert-butylsulfanyl-6-hydroxy-8-oxooctanoate

C13H24O4S — CID 11065698

IUPACmethyl (6S)-8-tert-butylsulfanyl-6-hydroxy-8-oxooctanoate
SMILESCOC(=O)CCCC[C@H](O)CC(=O)SC(C)(C)C
InChIInChI=1S/C13H24O4S/c1-13(2,3)18-12(16)9-10(14)7-5-6-8-11(15)17-4/h10,14H,5-9H2,1-4H3/t10-/m0/s1
InChIKeyKVNUNQXXULOTHJ-JTQLQIEISA-N
MW276.40 g/mol
LogP2.53
Rot. Bonds7

About methyl (6S)-8-tert-butylsulfanyl-6-hydroxy-8-oxooctanoate

methyl (6S)-8-tert-butylsulfanyl-6-hydroxy-8-oxooctanoate (PubChem CID 11065698) has the molecular formula C13H24O4S and a molecular weight of 276.40 g/mol. Its IUPAC name is methyl (6S)-8-tert-butylsulfanyl-6-hydroxy-8-oxooctanoate.

Molecular Properties

Compound Namemethyl (6S)-8-tert-butylsulfanyl-6-hydroxy-8-oxooctanoate
PubChem CID11065698
Molecular FormulaC13H24O4S
Molecular Weight276.40 g/mol
Exact Mass276.14
IUPAC Namemethyl (6S)-8-tert-butylsulfanyl-6-hydroxy-8-oxooctanoate
SMILESCOC(=O)CCCC[C@H](O)CC(=O)SC(C)(C)C
InChIInChI=1S/C13H24O4S/c1-13(2,3)18-12(16)9-10(14)7-5-6-8-11(15)17-4/h10,14H,5-9H2,1-4H3/t10-/m0/s1
InChIKeyKVNUNQXXULOTHJ-JTQLQIEISA-N
XLogP2.53
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.40
LogP ≤ 52.53
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

12-Hydroxy-8-(2-hydroxyethylsulfanyl)heptadecanoic acid
CID 21317536
S-tert-butyl (3S)-3-hydroxynonanethioate
CID 10933801
propyl (6S)-8-tert-butylsulfanyl-6-hydroxy-8-oxooctanoate
CID 11001213
S-ethyl (3R)-3-hydroxynonanethioate
CID 11009449
10-Hydroxy-11-athylmercapto-undecansauremethylester
CID 129628296
methyl (2S,3S)-2-tert-butylsulfinyl-2-fluoro-3-hydroxyundecanoate
CID 10871484
methyl (2R,3S)-2-tert-butylsulfinyl-2-fluoro-3-hydroxyoctanoate
CID 101056685
methyl (2R,3S)-2-tert-butylsulfinyl-2-fluoro-3-hydroxyundecanoate
CID 101056686
methyl (2S,3S)-2-tert-butylsulfinyl-2-fluoro-3-hydroxyoctanoate
CID 101056692
Ethyl 6-hydroxy-8-methylsulfanyloctanoate
CID 13688101
Methyl 7-hydroxy-6-(3-methoxy-3-oxopropyl)sulfanyloctadecanoate
CID 15591294
6-(2-Carboxyethylsulfanyl)-7-hydroxyoctadecanoic acid
CID 15591295

Frequently Asked Questions

What is the IUPAC name of methyl (6S)-8-tert-butylsulfanyl-6-hydroxy-8-oxooctanoate?
The IUPAC name of methyl (6S)-8-tert-butylsulfanyl-6-hydroxy-8-oxooctanoate (CID 11065698) is methyl (6S)-8-tert-butylsulfanyl-6-hydroxy-8-oxooctanoate.
What is the SMILES notation for methyl (6S)-8-tert-butylsulfanyl-6-hydroxy-8-oxooctanoate?
The canonical SMILES for methyl (6S)-8-tert-butylsulfanyl-6-hydroxy-8-oxooctanoate is COC(=O)CCCC[C@H](O)CC(=O)SC(C)(C)C.
What is the InChIKey of methyl (6S)-8-tert-butylsulfanyl-6-hydroxy-8-oxooctanoate?
The InChIKey is KVNUNQXXULOTHJ-JTQLQIEISA-N. The full InChI is InChI=1S/C13H24O4S/c1-13(2,3)18-12(16)9-10(14)7-5-6-8-11(15)17-4/h10,14H,5-9H2,1-4H3/t10-/m0/s1.
What are the key properties of methyl (6S)-8-tert-butylsulfanyl-6-hydroxy-8-oxooctanoate?
methyl (6S)-8-tert-butylsulfanyl-6-hydroxy-8-oxooctanoate has a molecular weight of 276.40 g/mol, XLogP of 2.53, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (6S)-8-tert-butylsulfanyl-6-hydroxy-8-oxooctanoate is sourced from PubChem (CID 11065698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).