5-(2-hydroxyacetyl)oxysulfanylnonan-5-ylsulfanyl 2-hydroxyacetate

C13H24O6S2 — CID 130385256

IUPAC5-(2-hydroxyacetyl)oxysulfanylnonan-5-ylsulfanyl 2-hydroxyacetate
SMILESCCCCC(CCCC)(SOC(=O)CO)SOC(=O)CO
InChIInChI=1S/C13H24O6S2/c1-3-5-7-13(8-6-4-2,20-18-11(16)9-14)21-19-12(17)10-15/h14-15H,3-10H2,1-2H3
InChIKeyLHVUUCZEGACKOY-UHFFFAOYSA-N
MW340.46 g/mol
LogP2.43
Rot. Bonds12

About 5-(2-hydroxyacetyl)oxysulfanylnonan-5-ylsulfanyl 2-hydroxyacetate

5-(2-hydroxyacetyl)oxysulfanylnonan-5-ylsulfanyl 2-hydroxyacetate (PubChem CID 130385256) has the molecular formula C13H24O6S2 and a molecular weight of 340.46 g/mol. Its IUPAC name is 5-(2-hydroxyacetyl)oxysulfanylnonan-5-ylsulfanyl 2-hydroxyacetate.

Molecular Properties

Compound Name5-(2-hydroxyacetyl)oxysulfanylnonan-5-ylsulfanyl 2-hydroxyacetate
PubChem CID130385256
Molecular FormulaC13H24O6S2
Molecular Weight340.46 g/mol
Exact Mass340.10
IUPAC Name5-(2-hydroxyacetyl)oxysulfanylnonan-5-ylsulfanyl 2-hydroxyacetate
SMILESCCCCC(CCCC)(SOC(=O)CO)SOC(=O)CO
InChIInChI=1S/C13H24O6S2/c1-3-5-7-13(8-6-4-2,20-18-11(16)9-14)21-19-12(17)10-15/h14-15H,3-10H2,1-2H3
InChIKeyLHVUUCZEGACKOY-UHFFFAOYSA-N
XLogP2.43
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.46
LogP ≤ 52.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'sulfur_oxygen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(1,1-dihydroxyhexyldisulfanyl) 2-hydroxyacetate
CID 87069335
CID 151950073
CID 151950073
(2-hydroxyacetyl) octanoate;titanium
CID 88697919
potassium (2-hydroxyacetyl) dodecanoate
CID 21428552
butyl 3,3-dibutylheptanoate
CID 87595371
2,2-bis(hydroxymethyl)propane-1,3-diol;hexadecanoyl octadecanoate
CID 175019515
propanoyl 2-hydroxy-2-methylhexanoate
CID 118322734
magnesium;butyl 2-hydroxyacetate;hydride
CID 173215691
hexacosyl 2-hydroxyacetate
CID 156789960
(2-hydroxyacetyl)oxymethyl pentanoate
CID 59942583
2-ethyl-2-(hydroxymethyl)propane-1,3-diol;tridecyl 2-hydroxyacetate
CID 159507020
pentanoyl 3-hydroxy-2,2-dimethylpropanoate
CID 174800494

Frequently Asked Questions

What is the IUPAC name of 5-(2-hydroxyacetyl)oxysulfanylnonan-5-ylsulfanyl 2-hydroxyacetate?
The IUPAC name of 5-(2-hydroxyacetyl)oxysulfanylnonan-5-ylsulfanyl 2-hydroxyacetate (CID 130385256) is 5-(2-hydroxyacetyl)oxysulfanylnonan-5-ylsulfanyl 2-hydroxyacetate.
What is the SMILES notation for 5-(2-hydroxyacetyl)oxysulfanylnonan-5-ylsulfanyl 2-hydroxyacetate?
The canonical SMILES for 5-(2-hydroxyacetyl)oxysulfanylnonan-5-ylsulfanyl 2-hydroxyacetate is CCCCC(CCCC)(SOC(=O)CO)SOC(=O)CO.
What is the InChIKey of 5-(2-hydroxyacetyl)oxysulfanylnonan-5-ylsulfanyl 2-hydroxyacetate?
The InChIKey is LHVUUCZEGACKOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24O6S2/c1-3-5-7-13(8-6-4-2,20-18-11(16)9-14)21-19-12(17)10-15/h14-15H,3-10H2,1-2H3.
What are the key properties of 5-(2-hydroxyacetyl)oxysulfanylnonan-5-ylsulfanyl 2-hydroxyacetate?
5-(2-hydroxyacetyl)oxysulfanylnonan-5-ylsulfanyl 2-hydroxyacetate has a molecular weight of 340.46 g/mol, XLogP of 2.43, 12 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-hydroxyacetyl)oxysulfanylnonan-5-ylsulfanyl 2-hydroxyacetate is sourced from PubChem (CID 130385256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).