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

C15H28O4S — CID 11001213

IUPACpropyl (6S)-8-tert-butylsulfanyl-6-hydroxy-8-oxooctanoate
SMILESCCCOC(=O)CCCC[C@H](O)CC(=O)SC(C)(C)C
InChIInChI=1S/C15H28O4S/c1-5-10-19-13(17)9-7-6-8-12(16)11-14(18)20-15(2,3)4/h12,16H,5-11H2,1-4H3/t12-/m0/s1
InChIKeyNSFHHWBIQCMDCU-LBPRGKRZSA-N
MW304.45 g/mol
LogP3.31
Rot. Bonds9

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

propyl (6S)-8-tert-butylsulfanyl-6-hydroxy-8-oxooctanoate (PubChem CID 11001213) has the molecular formula C15H28O4S and a molecular weight of 304.45 g/mol. Its IUPAC name is propyl (6S)-8-tert-butylsulfanyl-6-hydroxy-8-oxooctanoate.

Molecular Properties

Compound Namepropyl (6S)-8-tert-butylsulfanyl-6-hydroxy-8-oxooctanoate
PubChem CID11001213
Molecular FormulaC15H28O4S
Molecular Weight304.45 g/mol
Exact Mass304.17
IUPAC Namepropyl (6S)-8-tert-butylsulfanyl-6-hydroxy-8-oxooctanoate
SMILESCCCOC(=O)CCCC[C@H](O)CC(=O)SC(C)(C)C
InChIInChI=1S/C15H28O4S/c1-5-10-19-13(17)9-7-6-8-12(16)11-14(18)20-15(2,3)4/h12,16H,5-11H2,1-4H3/t12-/m0/s1
InChIKeyNSFHHWBIQCMDCU-LBPRGKRZSA-N
XLogP3.31
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.45
LogP ≤ 53.31
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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Launch Full Analysis

Related Compounds

S-tert-butyl (3S)-3-hydroxynonanethioate
CID 10933801
ethyl 5-[(2S,3R,4S)-3,4-dihydroxythiolan-2-yl]pentanoate
CID 16070981
10-Hydroxy-11-athylmercapto-undecansauremethylester
CID 129628296
ethyl 2-[(1R)-1-hydroxyoctyl]-1,3-dithiolane-2-carboxylate
CID 134937719
ethyl 6-[(2S,3R,4S)-3,4-dihydroxythiolan-2-yl]hexanoate
CID 134940065
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
Methyl 6-hydroxy-7-(3-methoxy-3-oxopropyl)sulfanyloctadecanoate
CID 15592177

Frequently Asked Questions

What is the IUPAC name of propyl (6S)-8-tert-butylsulfanyl-6-hydroxy-8-oxooctanoate?
The IUPAC name of propyl (6S)-8-tert-butylsulfanyl-6-hydroxy-8-oxooctanoate (CID 11001213) is propyl (6S)-8-tert-butylsulfanyl-6-hydroxy-8-oxooctanoate.
What is the SMILES notation for propyl (6S)-8-tert-butylsulfanyl-6-hydroxy-8-oxooctanoate?
The canonical SMILES for propyl (6S)-8-tert-butylsulfanyl-6-hydroxy-8-oxooctanoate is CCCOC(=O)CCCC[C@H](O)CC(=O)SC(C)(C)C.
What is the InChIKey of propyl (6S)-8-tert-butylsulfanyl-6-hydroxy-8-oxooctanoate?
The InChIKey is NSFHHWBIQCMDCU-LBPRGKRZSA-N. The full InChI is InChI=1S/C15H28O4S/c1-5-10-19-13(17)9-7-6-8-12(16)11-14(18)20-15(2,3)4/h12,16H,5-11H2,1-4H3/t12-/m0/s1.
What are the key properties of propyl (6S)-8-tert-butylsulfanyl-6-hydroxy-8-oxooctanoate?
propyl (6S)-8-tert-butylsulfanyl-6-hydroxy-8-oxooctanoate has a molecular weight of 304.45 g/mol, XLogP of 3.31, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for propyl (6S)-8-tert-butylsulfanyl-6-hydroxy-8-oxooctanoate is sourced from PubChem (CID 11001213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).