2-[2-[2-(3-sulfanylbutanoyloxy)propoxy]propoxy]propyl 3-sulfanylbutanoate

C17H32O6S2 — CID 87066127

IUPAC2-[2-[2-(3-sulfanylbutanoyloxy)propoxy]propoxy]propyl 3-sulfanylbutanoate
SMILESCC(S)CC(=O)OCC(C)OCC(C)OCC(C)OC(=O)CC(C)S
InChIInChI=1S/C17H32O6S2/c1-11(21-10-13(3)23-17(19)7-15(5)25)8-20-12(2)9-22-16(18)6-14(4)24/h11-15,24-25H,6-10H2,1-5H3
InChIKeyCVLANMBYFDVCPI-UHFFFAOYSA-N
MW396.57 g/mol
LogP2.69
Rot. Bonds13

About 2-[2-[2-(3-sulfanylbutanoyloxy)propoxy]propoxy]propyl 3-sulfanylbutanoate

2-[2-[2-(3-sulfanylbutanoyloxy)propoxy]propoxy]propyl 3-sulfanylbutanoate (PubChem CID 87066127) has the molecular formula C17H32O6S2 and a molecular weight of 396.57 g/mol. Its IUPAC name is 2-[2-[2-(3-sulfanylbutanoyloxy)propoxy]propoxy]propyl 3-sulfanylbutanoate.

Molecular Properties

Compound Name2-[2-[2-(3-sulfanylbutanoyloxy)propoxy]propoxy]propyl 3-sulfanylbutanoate
PubChem CID87066127
Molecular FormulaC17H32O6S2
Molecular Weight396.57 g/mol
Exact Mass396.16
IUPAC Name2-[2-[2-(3-sulfanylbutanoyloxy)propoxy]propoxy]propyl 3-sulfanylbutanoate
SMILESCC(S)CC(=O)OCC(C)OCC(C)OCC(C)OC(=O)CC(C)S
InChIInChI=1S/C17H32O6S2/c1-11(21-10-13(3)23-17(19)7-15(5)25)8-20-12(2)9-22-16(18)6-14(4)24/h11-15,24-25H,6-10H2,1-5H3
InChIKeyCVLANMBYFDVCPI-UHFFFAOYSA-N
XLogP2.69
TPSA71.06 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.57
LogP ≤ 52.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

2-[2-(3-sulfanylpropanoyloxy)propoxy]propyl 3-sulfanylpropanoate
CID 87065932
2-[2-[2-(2-chloroacetyl)oxypropoxy]propoxy]propyl 2-chloroacetate
CID 118067128
2-[2-(2-butanoyloxypropoxy)propoxy]propyl butanoate
CID 139914306
2-(2-butanoyloxypropoxy)propyl butanoate
CID 91036276
2-[2-[3-[2-(dimethylamino)ethyl-methylamino]propanoyloxy]propoxy]propyl 3-[2-(dimethylamino)ethyl-methylamino]propanoate
CID 59193488
2-(3-sulfanylbutanoyloxy)butyl 3-sulfanylbutanoate
CID 87758917
2-(3-hydroxypentanoyloxy)propyl 3-hydroxypentanoate
CID 58301431
2-[2-[2-(2-hydroxypropanoyloxy)propoxy]propoxy]propyl 2-hydroxypropanoate
CID 87122386
bis[1-(1-methoxypropan-2-yloxy)propan-2-yl] propanedioate
CID 131978337
2-[2-(2-hydroxypropoxy)propoxy]propan-1-ol;tris(3-sulfanylbutanoic acid)
CID 162141314
2-[2-[3-[3-(dimethylamino)propyl-methylamino]propanoyloxy]propoxy]propyl butanoate
CID 59202459
[2-[1-(2-azaniumylacetyl)oxypropan-2-yloxy]-2-oxoethyl]azanium
CID 162453594

Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-(3-sulfanylbutanoyloxy)propoxy]propoxy]propyl 3-sulfanylbutanoate?
The IUPAC name of 2-[2-[2-(3-sulfanylbutanoyloxy)propoxy]propoxy]propyl 3-sulfanylbutanoate (CID 87066127) is 2-[2-[2-(3-sulfanylbutanoyloxy)propoxy]propoxy]propyl 3-sulfanylbutanoate.
What is the SMILES notation for 2-[2-[2-(3-sulfanylbutanoyloxy)propoxy]propoxy]propyl 3-sulfanylbutanoate?
The canonical SMILES for 2-[2-[2-(3-sulfanylbutanoyloxy)propoxy]propoxy]propyl 3-sulfanylbutanoate is CC(S)CC(=O)OCC(C)OCC(C)OCC(C)OC(=O)CC(C)S.
What is the InChIKey of 2-[2-[2-(3-sulfanylbutanoyloxy)propoxy]propoxy]propyl 3-sulfanylbutanoate?
The InChIKey is CVLANMBYFDVCPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H32O6S2/c1-11(21-10-13(3)23-17(19)7-15(5)25)8-20-12(2)9-22-16(18)6-14(4)24/h11-15,24-25H,6-10H2,1-5H3.
What are the key properties of 2-[2-[2-(3-sulfanylbutanoyloxy)propoxy]propoxy]propyl 3-sulfanylbutanoate?
2-[2-[2-(3-sulfanylbutanoyloxy)propoxy]propoxy]propyl 3-sulfanylbutanoate has a molecular weight of 396.57 g/mol, XLogP of 2.69, 13 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[2-(3-sulfanylbutanoyloxy)propoxy]propoxy]propyl 3-sulfanylbutanoate is sourced from PubChem (CID 87066127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).