2-(3-docosoxy-2-hydroxypropyl)sulfanylacetic acid

C27H54O4S — CID 139709438

IUPAC2-(3-docosoxy-2-hydroxypropyl)sulfanylacetic acid
SMILESCCCCCCCCCCCCCCCCCCCCCCOCC(O)CSCC(=O)O
InChIInChI=1S/C27H54O4S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-31-23-26(28)24-32-25-27(29)30/h26,28H,2-25H2,1H3,(H,29,30)
InChIKeyRDBHTMUDMDUDOR-UHFFFAOYSA-N
MW474.79 g/mol
LogP8.00
Rot. Bonds27

About 2-(3-docosoxy-2-hydroxypropyl)sulfanylacetic acid

2-(3-docosoxy-2-hydroxypropyl)sulfanylacetic acid (PubChem CID 139709438) has the molecular formula C27H54O4S and a molecular weight of 474.79 g/mol. Its IUPAC name is 2-(3-docosoxy-2-hydroxypropyl)sulfanylacetic acid.

Molecular Properties

Compound Name2-(3-docosoxy-2-hydroxypropyl)sulfanylacetic acid
PubChem CID139709438
Molecular FormulaC27H54O4S
Molecular Weight474.79 g/mol
Exact Mass474.37
IUPAC Name2-(3-docosoxy-2-hydroxypropyl)sulfanylacetic acid
SMILESCCCCCCCCCCCCCCCCCCCCCCOCC(O)CSCC(=O)O
InChIInChI=1S/C27H54O4S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-31-23-26(28)24-32-25-27(29)30/h26,28H,2-25H2,1H3,(H,29,30)
InChIKeyRDBHTMUDMDUDOR-UHFFFAOYSA-N
XLogP8.00
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds27
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.79
LogP ≤ 58.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[(2S)-2,3-dihydroxypropyl] 2-tetradecylsulfanylacetate
CID 127038913
S-(23-Hydroxy-12,15,18,21-tetraoxatricosan-1-yl) ethanethioate
CID 16218281
(1-Hydroxy-3-octadecylsulfanylpropan-2-yl) acetate
CID 13394117
methyl (2S)-2-hydroxy-3-[[(4R,12R)-12-methyl-2-oxo-oxacyclododec-4-yl]sulfanyl]propanoate
CID 172458345
S-(29-Hydroxy-12,15,18,21,24,27-hexaoxanonacosan-1-yl) ethanethioate
CID 16218300
Dodecyl 2-hydroxy-4-(methylsulfinyl)butanoate
CID 86689972
3-(3-Oxo-3-tridecoxypropyl)sulfanylpropanoic acid
CID 415121
22-Keto-21-thia-3,6,9-trioxatricosan-1-OL
CID 3522272
1-(4-Fluorodecan-2-yloxy)-3-octylsulfanylpropan-2-ol
CID 18940168
3-(3-Dodecoxy-3-oxopropyl)sulfanylpropanoic acid
CID 22335783
3-(3-Octadecoxy-3-oxopropyl)sulfanylpropanoic acid
CID 22335784
3-(3-Oxo-3-tetradecoxypropyl)sulfanylpropanoic acid
CID 54057979

Frequently Asked Questions

What is the IUPAC name of 2-(3-docosoxy-2-hydroxypropyl)sulfanylacetic acid?
The IUPAC name of 2-(3-docosoxy-2-hydroxypropyl)sulfanylacetic acid (CID 139709438) is 2-(3-docosoxy-2-hydroxypropyl)sulfanylacetic acid.
What is the SMILES notation for 2-(3-docosoxy-2-hydroxypropyl)sulfanylacetic acid?
The canonical SMILES for 2-(3-docosoxy-2-hydroxypropyl)sulfanylacetic acid is CCCCCCCCCCCCCCCCCCCCCCOCC(O)CSCC(=O)O.
What is the InChIKey of 2-(3-docosoxy-2-hydroxypropyl)sulfanylacetic acid?
The InChIKey is RDBHTMUDMDUDOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H54O4S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-31-23-26(28)24-32-25-27(29)30/h26,28H,2-25H2,1H3,(H,29,30).
What are the key properties of 2-(3-docosoxy-2-hydroxypropyl)sulfanylacetic acid?
2-(3-docosoxy-2-hydroxypropyl)sulfanylacetic acid has a molecular weight of 474.79 g/mol, XLogP of 8.00, 27 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-docosoxy-2-hydroxypropyl)sulfanylacetic acid is sourced from PubChem (CID 139709438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).