[(2S)-1-decanoylsulfanyl-3-hydroxypropan-2-yl] decanoate

C23H44O4S — CID 13005872

IUPAC[(2S)-1-decanoylsulfanyl-3-hydroxypropan-2-yl] decanoate
SMILESCCCCCCCCCC(=O)O[C@@H](CO)CSC(=O)CCCCCCCCC
InChIInChI=1S/C23H44O4S/c1-3-5-7-9-11-13-15-17-22(25)27-21(19-24)20-28-23(26)18-16-14-12-10-8-6-4-2/h21,24H,3-20H2,1-2H3/t21-/m0/s1
InChIKeyOTJMKRTXTYRTAP-NRFANRHFSA-N
MW416.67 g/mol
LogP6.43
Rot. Bonds20

About [(2S)-1-decanoylsulfanyl-3-hydroxypropan-2-yl] decanoate

[(2S)-1-decanoylsulfanyl-3-hydroxypropan-2-yl] decanoate (PubChem CID 13005872) has the molecular formula C23H44O4S and a molecular weight of 416.67 g/mol. Its IUPAC name is [(2S)-1-decanoylsulfanyl-3-hydroxypropan-2-yl] decanoate.

Molecular Properties

Compound Name[(2S)-1-decanoylsulfanyl-3-hydroxypropan-2-yl] decanoate
PubChem CID13005872
Molecular FormulaC23H44O4S
Molecular Weight416.67 g/mol
Exact Mass416.30
IUPAC Name[(2S)-1-decanoylsulfanyl-3-hydroxypropan-2-yl] decanoate
SMILESCCCCCCCCCC(=O)O[C@@H](CO)CSC(=O)CCCCCCCCC
InChIInChI=1S/C23H44O4S/c1-3-5-7-9-11-13-15-17-22(25)27-21(19-24)20-28-23(26)18-16-14-12-10-8-6-4-2/h21,24H,3-20H2,1-2H3/t21-/m0/s1
InChIKeyOTJMKRTXTYRTAP-NRFANRHFSA-N
XLogP6.43
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds20
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.67
LogP ≤ 56.43
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

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CID 23757162
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CID 21317536
8-Methylsulfinyl-12-hydroxy-heptadecanoic acid
CID 21317551
8-Methylthio-12-hydroxyheptadecanoic acid
CID 21317582
S-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl] dodecanethioate
CID 44588455
Thiocladospolide A
CID 139053060
Thiocladospolide D
CID 145721001
Thiocladospolide H
CID 156582697
methyl (2S)-2-hydroxy-3-[[(4R,12R)-12-methyl-2-oxo-oxacyclododec-4-yl]sulfanyl]propanoate
CID 172458345
methyl (2S)-2-hydroxy-3-[[(4S,5S,12R)-5-hydroxy-12-methyl-2-oxo-oxacyclododec-4-yl]sulfanyl]propanoate
CID 172468394
Dodecyl 2-hydroxy-4-(methylsulfinyl)butanoate
CID 86689972
O-octanoyl-thioglycerol
CID 129725931

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-decanoylsulfanyl-3-hydroxypropan-2-yl] decanoate?
The IUPAC name of [(2S)-1-decanoylsulfanyl-3-hydroxypropan-2-yl] decanoate (CID 13005872) is [(2S)-1-decanoylsulfanyl-3-hydroxypropan-2-yl] decanoate.
What is the SMILES notation for [(2S)-1-decanoylsulfanyl-3-hydroxypropan-2-yl] decanoate?
The canonical SMILES for [(2S)-1-decanoylsulfanyl-3-hydroxypropan-2-yl] decanoate is CCCCCCCCCC(=O)O[C@@H](CO)CSC(=O)CCCCCCCCC.
What is the InChIKey of [(2S)-1-decanoylsulfanyl-3-hydroxypropan-2-yl] decanoate?
The InChIKey is OTJMKRTXTYRTAP-NRFANRHFSA-N. The full InChI is InChI=1S/C23H44O4S/c1-3-5-7-9-11-13-15-17-22(25)27-21(19-24)20-28-23(26)18-16-14-12-10-8-6-4-2/h21,24H,3-20H2,1-2H3/t21-/m0/s1.
What are the key properties of [(2S)-1-decanoylsulfanyl-3-hydroxypropan-2-yl] decanoate?
[(2S)-1-decanoylsulfanyl-3-hydroxypropan-2-yl] decanoate has a molecular weight of 416.67 g/mol, XLogP of 6.43, 20 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-decanoylsulfanyl-3-hydroxypropan-2-yl] decanoate is sourced from PubChem (CID 13005872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).