(1,1-dihydroxyhexyldisulfanyl) 2-hydroxyacetate

C8H16O5S2 — CID 87069335

IUPAC(1,1-dihydroxyhexyldisulfanyl) 2-hydroxyacetate
SMILESCCCCCC(O)(O)SSOC(=O)CO
InChIInChI=1S/C8H16O5S2/c1-2-3-4-5-8(11,12)14-15-13-7(10)6-9/h9,11-12H,2-6H2,1H3
InChIKeyQIPZULMFHJIDRL-UHFFFAOYSA-N
MW256.34 g/mol
LogP1.04
Rot. Bonds8

About (1,1-dihydroxyhexyldisulfanyl) 2-hydroxyacetate

(1,1-dihydroxyhexyldisulfanyl) 2-hydroxyacetate (PubChem CID 87069335) has the molecular formula C8H16O5S2 and a molecular weight of 256.34 g/mol. Its IUPAC name is (1,1-dihydroxyhexyldisulfanyl) 2-hydroxyacetate.

Molecular Properties

Compound Name(1,1-dihydroxyhexyldisulfanyl) 2-hydroxyacetate
PubChem CID87069335
Molecular FormulaC8H16O5S2
Molecular Weight256.34 g/mol
Exact Mass256.04
IUPAC Name(1,1-dihydroxyhexyldisulfanyl) 2-hydroxyacetate
SMILESCCCCCC(O)(O)SSOC(=O)CO
InChIInChI=1S/C8H16O5S2/c1-2-3-4-5-8(11,12)14-15-13-7(10)6-9/h9,11-12H,2-6H2,1H3
InChIKeyQIPZULMFHJIDRL-UHFFFAOYSA-N
XLogP1.04
TPSA86.99 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.34
LogP ≤ 51.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

5-(2-hydroxyacetyl)oxysulfanylnonan-5-ylsulfanyl 2-hydroxyacetate
CID 130385256
1,3-dihydroxy-3-methylnonan-2-one
CID 13486012
7-hexylhexadecan-7-ol
CID 141253911
9-octyloctadecan-9-ol
CID 150674168
7-pentylpentadecan-7-ol
CID 12913436
9-octyl-9-(9-octyloctadecan-9-yldisulfanyl)octadecane
CID 154104179
6-pentyl-6-(6-pentylundecan-6-yldisulfanyl)undecane
CID 154151409
hexacosyl 2-hydroxyacetate
CID 156789960
2-ethyl-2-(hydroxymethyl)propane-1,3-diol;tridecyl 2-hydroxyacetate
CID 159507020
methyl 3-dodecyl-3-methylpentadecanoate
CID 175183210
(2R)-2-hydroxy-2-methyloctadecanoic acid
CID 172684339
2-hydroxy-2-methylheptadecanoic acid
CID 19591844

Frequently Asked Questions

What is the IUPAC name of (1,1-dihydroxyhexyldisulfanyl) 2-hydroxyacetate?
The IUPAC name of (1,1-dihydroxyhexyldisulfanyl) 2-hydroxyacetate (CID 87069335) is (1,1-dihydroxyhexyldisulfanyl) 2-hydroxyacetate.
What is the SMILES notation for (1,1-dihydroxyhexyldisulfanyl) 2-hydroxyacetate?
The canonical SMILES for (1,1-dihydroxyhexyldisulfanyl) 2-hydroxyacetate is CCCCCC(O)(O)SSOC(=O)CO.
What is the InChIKey of (1,1-dihydroxyhexyldisulfanyl) 2-hydroxyacetate?
The InChIKey is QIPZULMFHJIDRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16O5S2/c1-2-3-4-5-8(11,12)14-15-13-7(10)6-9/h9,11-12H,2-6H2,1H3.
What are the key properties of (1,1-dihydroxyhexyldisulfanyl) 2-hydroxyacetate?
(1,1-dihydroxyhexyldisulfanyl) 2-hydroxyacetate has a molecular weight of 256.34 g/mol, XLogP of 1.04, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1,1-dihydroxyhexyldisulfanyl) 2-hydroxyacetate is sourced from PubChem (CID 87069335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).