[2-[3-[3-[2-(2-hydroxyethoxy)propoxy]propylsulfanyl]propanoyloxymethyl]-2-(3-sulfanylpropanoyloxymethyl)butyl] 3-sulfanylpropanoate

C23H42O9S3 — CID 134412888

IUPAC[2-[3-[3-[2-(2-hydroxyethoxy)propoxy]propylsulfanyl]propanoyloxymethyl]-2-(3-sulfanylpropanoyloxymethyl)butyl] 3-sulfanylpropanoate
SMILESCCC(COC(=O)CCS)(COC(=O)CCS)COC(=O)CCSCCCOCC(C)OCCO
InChIInChI=1S/C23H42O9S3/c1-3-23(16-30-20(25)5-11-33,17-31-21(26)6-12-34)18-32-22(27)7-14-35-13-4-9-28-15-19(2)29-10-8-24/h19,24,33-34H,3-18H2,1-2H3
InChIKeyWCJJTJQQNBEYTL-UHFFFAOYSA-N
MW558.78 g/mol
LogP2.58
Rot. Bonds23

About [2-[3-[3-[2-(2-hydroxyethoxy)propoxy]propylsulfanyl]propanoyloxymethyl]-2-(3-sulfanylpropanoyloxymethyl)butyl] 3-sulfanylpropanoate

[2-[3-[3-[2-(2-hydroxyethoxy)propoxy]propylsulfanyl]propanoyloxymethyl]-2-(3-sulfanylpropanoyloxymethyl)butyl] 3-sulfanylpropanoate (PubChem CID 134412888) has the molecular formula C23H42O9S3 and a molecular weight of 558.78 g/mol. Its IUPAC name is [2-[3-[3-[2-(2-hydroxyethoxy)propoxy]propylsulfanyl]propanoyloxymethyl]-2-(3-sulfanylpropanoyloxymethyl)butyl] 3-sulfanylpropanoate.

Molecular Properties

Compound Name[2-[3-[3-[2-(2-hydroxyethoxy)propoxy]propylsulfanyl]propanoyloxymethyl]-2-(3-sulfanylpropanoyloxymethyl)butyl] 3-sulfanylpropanoate
PubChem CID134412888
Molecular FormulaC23H42O9S3
Molecular Weight558.78 g/mol
Exact Mass558.20
IUPAC Name[2-[3-[3-[2-(2-hydroxyethoxy)propoxy]propylsulfanyl]propanoyloxymethyl]-2-(3-sulfanylpropanoyloxymethyl)butyl] 3-sulfanylpropanoate
SMILESCCC(COC(=O)CCS)(COC(=O)CCS)COC(=O)CCSCCCOCC(C)OCCO
InChIInChI=1S/C23H42O9S3/c1-3-23(16-30-20(25)5-11-33,17-31-21(26)6-12-34)18-32-22(27)7-14-35-13-4-9-28-15-19(2)29-10-8-24/h19,24,33-34H,3-18H2,1-2H3
InChIKeyWCJJTJQQNBEYTL-UHFFFAOYSA-N
XLogP2.58
TPSA117.59 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds23
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500558.78
LogP ≤ 52.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Related Compounds

[2-[3-[2-[6-[2-[3-[2,2-bis(3-sulfanylpropanoyloxymethyl)butoxy]-3-oxopropyl]sulfanylethoxy]hexoxy]ethylsulfanyl]propanoyloxymethyl]-2-(3-sulfanylpropanoyloxymethyl)butyl] 3-sulfanylpropanoate
CID 101353625
[2-[3-[3-[2-(2-methoxysulfonyloxyethoxy)butoxy]propylsulfanyl]propanoyloxymethyl]-2-(3-sulfanylpropanoyloxymethyl)butyl] 3-sulfanylpropanoate
CID 146766427
[2-[3-[3-[2-(2-ethoxyethoxy)ethoxy]-3-oxopropyl]sulfanylpropanoyloxymethyl]-2-(3-sulfanylpropanoyloxymethyl)butyl] 3-sulfanylpropanoate
CID 58426016
[2-[3-[3-[dimethyl(trimethylsilyloxy)silyl]oxy-3-oxopropyl]sulfanylpropanoyloxymethyl]-3-(3-sulfanylpropoxy)-2-(3-sulfanylpropoxymethyl)propyl] 3-sulfanylpropanoate
CID 171748187
2,2-bis(prop-2-enoyloxymethyl)butyl 3-[2-[3-(2-hydroxyethylsulfanyl)propanoyloxymethyl]-2-(prop-2-enoyloxymethyl)butoxy]propanoate
CID 162695042
[2-(acetyloxymethyl)-2-[(2-sulfanylacetyl)oxymethyl]butyl] 2-sulfanylacetate;[2-(acetyloxymethyl)-2-(3-sulfanylpropanoyloxymethyl)butyl] 3-sulfanylpropanoate;methane
CID 157184642
2-(1-octoxypropan-2-yloxy)ethanol
CID 59000352
2,2-bis[(2-methyl-3-sulfanylpropanoyl)oxymethyl]butyl 2-methyl-3-sulfanylpropanoate;[2-[2,2-bis[(2-sulfanylacetyl)oxymethyl]butoxymethyl]-2-[(2-sulfanylacetyl)oxymethyl]butyl] 2-sulfanylacetate;2,2-bis[(2-sulfanylacetyl)oxymethyl]butyl 2-sulfanylacetate;[2-[2,2-bis(2-sulfanylpropanoyloxymethyl)butoxymethyl]-2-(2-sulfanylpropanoyloxymethyl)butyl] 2-sulfanylpropanoate;[2-[2,2-bis(3-sulfanylpropanoyloxymethyl)butoxymethyl]-2-(3-sulfanylpropanoyloxymethyl)butyl] 3-sulfanylpropanoate;2,2-bis(2-sulfanylpropanoyloxymethyl)butyl 2-sulfanylpropanoate
CID 162003986
2,2-bis[(2-sulfanylacetyl)oxymethyl]butyl 2-sulfanylacetate;[2-[(1-hydroxy-3-sulfanylpropoxy)methyl]-2-(3-sulfanylpropanoyloxymethyl)butyl] 3-sulfanylpropanoate;[2-[(1-hydroxy-3-sulfanylpropoxy)methyl]-3-(3-sulfanylpropanoyloxy)-2-[[3-(3-sulfanylpropanoyloxy)-2,2-bis(3-sulfanylpropanoyloxymethyl)propoxy]methyl]propyl] 3-sulfanylpropanoate;[2-[(1-hydroxy-3-sulfanylpropoxy)methyl]-3-(3-sulfanylpropanoyloxy)-2-(3-sulfanylpropanoyloxymethyl)propyl] 3-sulfanylpropanoate;[3-(2-sulfanylacetyl)oxy-2,2-bis[(2-sulfanylacetyl)oxymethyl]propyl] 2-sulfanylacetate;[3-(2-sulfanylacetyl)oxy-2-[[3-(2-sulfanylacetyl)oxy-2,2-bis[(2-sulfanylacetyl)oxymethyl]propoxy]methyl]-2-[(2-sulfanylacetyl)oxymethyl]propyl] 2-sulfanylacetate
CID 159284377
[3-(3-ethylsulfanylpropanoyloxy)-2,2-bis(3-ethylsulfanylpropanoyloxymethyl)propyl] 3-ethylsulfanylpropanoate
CID 166909873
CID 173397805
CID 173397805
2-(1-propoxypropan-2-yloxy)ethanol
CID 59676189

Frequently Asked Questions

What is the IUPAC name of [2-[3-[3-[2-(2-hydroxyethoxy)propoxy]propylsulfanyl]propanoyloxymethyl]-2-(3-sulfanylpropanoyloxymethyl)butyl] 3-sulfanylpropanoate?
The IUPAC name of [2-[3-[3-[2-(2-hydroxyethoxy)propoxy]propylsulfanyl]propanoyloxymethyl]-2-(3-sulfanylpropanoyloxymethyl)butyl] 3-sulfanylpropanoate (CID 134412888) is [2-[3-[3-[2-(2-hydroxyethoxy)propoxy]propylsulfanyl]propanoyloxymethyl]-2-(3-sulfanylpropanoyloxymethyl)butyl] 3-sulfanylpropanoate.
What is the SMILES notation for [2-[3-[3-[2-(2-hydroxyethoxy)propoxy]propylsulfanyl]propanoyloxymethyl]-2-(3-sulfanylpropanoyloxymethyl)butyl] 3-sulfanylpropanoate?
The canonical SMILES for [2-[3-[3-[2-(2-hydroxyethoxy)propoxy]propylsulfanyl]propanoyloxymethyl]-2-(3-sulfanylpropanoyloxymethyl)butyl] 3-sulfanylpropanoate is CCC(COC(=O)CCS)(COC(=O)CCS)COC(=O)CCSCCCOCC(C)OCCO.
What is the InChIKey of [2-[3-[3-[2-(2-hydroxyethoxy)propoxy]propylsulfanyl]propanoyloxymethyl]-2-(3-sulfanylpropanoyloxymethyl)butyl] 3-sulfanylpropanoate?
The InChIKey is WCJJTJQQNBEYTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H42O9S3/c1-3-23(16-30-20(25)5-11-33,17-31-21(26)6-12-34)18-32-22(27)7-14-35-13-4-9-28-15-19(2)29-10-8-24/h19,24,33-34H,3-18H2,1-2H3.
What are the key properties of [2-[3-[3-[2-(2-hydroxyethoxy)propoxy]propylsulfanyl]propanoyloxymethyl]-2-(3-sulfanylpropanoyloxymethyl)butyl] 3-sulfanylpropanoate?
[2-[3-[3-[2-(2-hydroxyethoxy)propoxy]propylsulfanyl]propanoyloxymethyl]-2-(3-sulfanylpropanoyloxymethyl)butyl] 3-sulfanylpropanoate has a molecular weight of 558.78 g/mol, XLogP of 2.58, 23 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[3-[3-[2-(2-hydroxyethoxy)propoxy]propylsulfanyl]propanoyloxymethyl]-2-(3-sulfanylpropanoyloxymethyl)butyl] 3-sulfanylpropanoate is sourced from PubChem (CID 134412888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).