[2-(hydroxymethyl)-2-(3-sulfanylpropanoyloxymethyl)-3-[3-(3-sulfanylpropanoylsulfonyl)propanoyloxy]propyl] 3-sulfanylpropanoate

C17H28O10S4 — CID 141246080

IUPAC[2-(hydroxymethyl)-2-(3-sulfanylpropanoyloxymethyl)-3-[3-(3-sulfanylpropanoylsulfonyl)propanoyloxy]propyl] 3-sulfanylpropanoate
SMILESO=C(CCS)OCC(CO)(COC(=O)CCS)COC(=O)CCS(=O)(=O)C(=O)CCS
InChIInChI=1S/C17H28O10S4/c18-9-17(10-25-13(19)1-5-28,11-26-14(20)2-6-29)12-27-15(21)4-8-31(23,24)16(22)3-7-30/h18,28-30H,1-12H2
InChIKeyVWDQQYLFPRGBHU-UHFFFAOYSA-N
MW520.67 g/mol
LogP-0.11
Rot. Bonds16

About [2-(hydroxymethyl)-2-(3-sulfanylpropanoyloxymethyl)-3-[3-(3-sulfanylpropanoylsulfonyl)propanoyloxy]propyl] 3-sulfanylpropanoate

[2-(hydroxymethyl)-2-(3-sulfanylpropanoyloxymethyl)-3-[3-(3-sulfanylpropanoylsulfonyl)propanoyloxy]propyl] 3-sulfanylpropanoate (PubChem CID 141246080) has the molecular formula C17H28O10S4 and a molecular weight of 520.67 g/mol. Its IUPAC name is [2-(hydroxymethyl)-2-(3-sulfanylpropanoyloxymethyl)-3-[3-(3-sulfanylpropanoylsulfonyl)propanoyloxy]propyl] 3-sulfanylpropanoate.

Molecular Properties

Compound Name[2-(hydroxymethyl)-2-(3-sulfanylpropanoyloxymethyl)-3-[3-(3-sulfanylpropanoylsulfonyl)propanoyloxy]propyl] 3-sulfanylpropanoate
PubChem CID141246080
Molecular FormulaC17H28O10S4
Molecular Weight520.67 g/mol
Exact Mass520.06
IUPAC Name[2-(hydroxymethyl)-2-(3-sulfanylpropanoyloxymethyl)-3-[3-(3-sulfanylpropanoylsulfonyl)propanoyloxy]propyl] 3-sulfanylpropanoate
SMILESO=C(CCS)OCC(CO)(COC(=O)CCS)COC(=O)CCS(=O)(=O)C(=O)CCS
InChIInChI=1S/C17H28O10S4/c18-9-17(10-25-13(19)1-5-28,11-26-14(20)2-6-29)12-27-15(21)4-8-31(23,24)16(22)3-7-30/h18,28-30H,1-12H2
InChIKeyVWDQQYLFPRGBHU-UHFFFAOYSA-N
XLogP-0.11
TPSA150.34 Ų
H-Bond Donors4
H-Bond Acceptors13
Rotatable Bonds16
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.67
LogP ≤ 5-0.11
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

bis(2,2-bis(hydroxymethyl)propane-1,3-diol);hexakis(2-sulfanylacetic acid);[3-(3-sulfanylpropanoyloxy)-2,2-bis(3-sulfanylpropanoyloxymethyl)propyl] 3-sulfanylpropanoate
CID 173171267
[3-(2-sulfanylacetyl)oxy-2,2-bis[(2-sulfanylacetyl)oxymethyl]propyl] 2-sulfanylacetate;[3-(3-sulfanylpropanoyloxy)-2,2-bis(3-sulfanylpropanoyloxymethyl)propyl] 3-sulfanylpropanoate
CID 87127692
[3-hydroxy-2,2-bis(hydroxymethyl)propyl] 5-sulfanylpentanoate
CID 175923168
[2-(hydroxymethyl)-3-(2-sulfanylacetyl)oxy-2-[(2-sulfanylacetyl)oxymethyl]propyl] 2-sulfanylacetate;[3-(2-sulfanylacetyl)oxy-2,2-bis[(2-sulfanylacetyl)oxymethyl]propyl] 2-sulfanylacetate
CID 159388284
[2,2-dimethyl-3-(3-sulfanylpropanoyloxy)propyl] 3-sulfanylpropanoate
CID 19743124
zinc;3-oxo-3-[3-(3-sulfidopropanoyloxy)-2,2-bis(3-sulfidopropanoyloxymethyl)propoxy]propane-1-thiolate;[3-(3-sulfanylpropanoyloxy)-2,2-bis(3-sulfanylpropanoyloxymethyl)propyl] 3-sulfanylpropanoate
CID 158456148
[2-(4-sulfanylbut-1-en-2-yloxymethyl)-3-(3-sulfanylpropanoyloxy)-2-(3-sulfanylpropanoyloxymethyl)propyl] 3-sulfanylpropanoate
CID 88922889
dec-1-ene;[2-(hydroxymethyl)-3-(3-sulfanylpropanoyloxy)-2-(3-sulfanylpropanoyloxymethyl)propyl] 3-sulfanylpropanoate;[3-(3-sulfanylpropanoyloxy)-2,2-bis(3-sulfanylpropanoyloxymethyl)propyl] 3-sulfanylpropanoate
CID 71301110
[2-(hydroxymethyl)-3-(2-sulfanylacetyl)oxy-2-[[3-(2-sulfanylacetyl)oxy-2,2-bis[(2-sulfanylacetyl)oxymethyl]propoxy]methyl]propyl] 2-sulfanylacetate
CID 140560376
[2,2-bis(docosanoyloxymethyl)-3-hydroxypropyl] docosanoate
CID 6452029
CID 132595858
CID 132595858
4-(hydroxymethyl)-2,6-bis(sulfanylmethyl)-4-[3-(3-sulfanylpropanoylsulfanyl)propanoyloxymethyl]heptanedioic acid
CID 154018740

Frequently Asked Questions

What is the IUPAC name of [2-(hydroxymethyl)-2-(3-sulfanylpropanoyloxymethyl)-3-[3-(3-sulfanylpropanoylsulfonyl)propanoyloxy]propyl] 3-sulfanylpropanoate?
The IUPAC name of [2-(hydroxymethyl)-2-(3-sulfanylpropanoyloxymethyl)-3-[3-(3-sulfanylpropanoylsulfonyl)propanoyloxy]propyl] 3-sulfanylpropanoate (CID 141246080) is [2-(hydroxymethyl)-2-(3-sulfanylpropanoyloxymethyl)-3-[3-(3-sulfanylpropanoylsulfonyl)propanoyloxy]propyl] 3-sulfanylpropanoate.
What is the SMILES notation for [2-(hydroxymethyl)-2-(3-sulfanylpropanoyloxymethyl)-3-[3-(3-sulfanylpropanoylsulfonyl)propanoyloxy]propyl] 3-sulfanylpropanoate?
The canonical SMILES for [2-(hydroxymethyl)-2-(3-sulfanylpropanoyloxymethyl)-3-[3-(3-sulfanylpropanoylsulfonyl)propanoyloxy]propyl] 3-sulfanylpropanoate is O=C(CCS)OCC(CO)(COC(=O)CCS)COC(=O)CCS(=O)(=O)C(=O)CCS.
What is the InChIKey of [2-(hydroxymethyl)-2-(3-sulfanylpropanoyloxymethyl)-3-[3-(3-sulfanylpropanoylsulfonyl)propanoyloxy]propyl] 3-sulfanylpropanoate?
The InChIKey is VWDQQYLFPRGBHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28O10S4/c18-9-17(10-25-13(19)1-5-28,11-26-14(20)2-6-29)12-27-15(21)4-8-31(23,24)16(22)3-7-30/h18,28-30H,1-12H2.
What are the key properties of [2-(hydroxymethyl)-2-(3-sulfanylpropanoyloxymethyl)-3-[3-(3-sulfanylpropanoylsulfonyl)propanoyloxy]propyl] 3-sulfanylpropanoate?
[2-(hydroxymethyl)-2-(3-sulfanylpropanoyloxymethyl)-3-[3-(3-sulfanylpropanoylsulfonyl)propanoyloxy]propyl] 3-sulfanylpropanoate has a molecular weight of 520.67 g/mol, XLogP of -0.11, 16 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(hydroxymethyl)-2-(3-sulfanylpropanoyloxymethyl)-3-[3-(3-sulfanylpropanoylsulfonyl)propanoyloxy]propyl] 3-sulfanylpropanoate is sourced from PubChem (CID 141246080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).