2-[2-(3-sulfanylpropanoyloxy)propoxy]propyl 3-sulfanylpropanoate

C12H22O5S2 — CID 87065932

IUPAC2-[2-(3-sulfanylpropanoyloxy)propoxy]propyl 3-sulfanylpropanoate
SMILESCC(COC(=O)CCS)OCC(C)OC(=O)CCS
InChIInChI=1S/C12H22O5S2/c1-9(7-16-11(13)3-5-18)15-8-10(2)17-12(14)4-6-19/h9-10,18-19H,3-8H2,1-2H3
InChIKeyUVIHAKFHQMCGDN-UHFFFAOYSA-N
MW310.44 g/mol
LogP1.51
Rot. Bonds10

About 2-[2-(3-sulfanylpropanoyloxy)propoxy]propyl 3-sulfanylpropanoate

2-[2-(3-sulfanylpropanoyloxy)propoxy]propyl 3-sulfanylpropanoate (PubChem CID 87065932) has the molecular formula C12H22O5S2 and a molecular weight of 310.44 g/mol. Its IUPAC name is 2-[2-(3-sulfanylpropanoyloxy)propoxy]propyl 3-sulfanylpropanoate.

Molecular Properties

Compound Name2-[2-(3-sulfanylpropanoyloxy)propoxy]propyl 3-sulfanylpropanoate
PubChem CID87065932
Molecular FormulaC12H22O5S2
Molecular Weight310.44 g/mol
Exact Mass310.09
IUPAC Name2-[2-(3-sulfanylpropanoyloxy)propoxy]propyl 3-sulfanylpropanoate
SMILESCC(COC(=O)CCS)OCC(C)OC(=O)CCS
InChIInChI=1S/C12H22O5S2/c1-9(7-16-11(13)3-5-18)15-8-10(2)17-12(14)4-6-19/h9-10,18-19H,3-8H2,1-2H3
InChIKeyUVIHAKFHQMCGDN-UHFFFAOYSA-N
XLogP1.51
TPSA61.83 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.44
LogP ≤ 51.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

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-[2-[2-(3-sulfanylbutanoyloxy)propoxy]propoxy]propyl 3-sulfanylbutanoate
CID 87066127
2-[2-[3-[3-(dimethylamino)propyl-methylamino]propanoyloxy]propoxy]propyl butanoate
CID 59202459
2-[2-[2-(2-chloroacetyl)oxypropoxy]propoxy]propyl 2-chloroacetate
CID 118067128
2-[2-[2-[3-[3-(dimethylamino)propyl-methylamino]propanoyloxy]propoxy]propoxy]propyl pentanoate
CID 143697641
4-[(2S)-2-(3-carboxypropanoyloxy)propoxy]-4-oxobutanoic acid
CID 118873147
2-hydroxypropyl 3-sulfanylpropanoate
CID 87339203
4-oxo-4-[1-(1-propan-2-yloxypropan-2-yloxy)propan-2-yloxy]butanoic acid
CID 87468625
2-nonadecanoyloxypropyl nonadecanoate
CID 13161520
2-dodecanoyloxypropyl pentadecanoate
CID 74829220

Frequently Asked Questions

What is the IUPAC name of 2-[2-(3-sulfanylpropanoyloxy)propoxy]propyl 3-sulfanylpropanoate?
The IUPAC name of 2-[2-(3-sulfanylpropanoyloxy)propoxy]propyl 3-sulfanylpropanoate (CID 87065932) is 2-[2-(3-sulfanylpropanoyloxy)propoxy]propyl 3-sulfanylpropanoate.
What is the SMILES notation for 2-[2-(3-sulfanylpropanoyloxy)propoxy]propyl 3-sulfanylpropanoate?
The canonical SMILES for 2-[2-(3-sulfanylpropanoyloxy)propoxy]propyl 3-sulfanylpropanoate is CC(COC(=O)CCS)OCC(C)OC(=O)CCS.
What is the InChIKey of 2-[2-(3-sulfanylpropanoyloxy)propoxy]propyl 3-sulfanylpropanoate?
The InChIKey is UVIHAKFHQMCGDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22O5S2/c1-9(7-16-11(13)3-5-18)15-8-10(2)17-12(14)4-6-19/h9-10,18-19H,3-8H2,1-2H3.
What are the key properties of 2-[2-(3-sulfanylpropanoyloxy)propoxy]propyl 3-sulfanylpropanoate?
2-[2-(3-sulfanylpropanoyloxy)propoxy]propyl 3-sulfanylpropanoate has a molecular weight of 310.44 g/mol, XLogP of 1.51, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3-sulfanylpropanoyloxy)propoxy]propyl 3-sulfanylpropanoate is sourced from PubChem (CID 87065932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).