2-(2-hydroxyethyldisulfanyl)ethyl benzoate

C11H14O3S2 — CID 135307196

IUPAC2-(2-hydroxyethyldisulfanyl)ethyl benzoate
SMILESO=C(OCCSSCCO)c1ccccc1
InChIInChI=1S/C11H14O3S2/c12-6-8-15-16-9-7-14-11(13)10-4-2-1-3-5-10/h1-5,12H,6-9H2
InChIKeyZVSUDWLDDIIAET-UHFFFAOYSA-N
MW258.36 g/mol
LogP2.22
Rot. Bonds7

About 2-(2-hydroxyethyldisulfanyl)ethyl benzoate

2-(2-hydroxyethyldisulfanyl)ethyl benzoate (PubChem CID 135307196) has the molecular formula C11H14O3S2 and a molecular weight of 258.36 g/mol. Its IUPAC name is 2-(2-hydroxyethyldisulfanyl)ethyl benzoate.

Molecular Properties

Compound Name2-(2-hydroxyethyldisulfanyl)ethyl benzoate
PubChem CID135307196
Molecular FormulaC11H14O3S2
Molecular Weight258.36 g/mol
Exact Mass258.04
IUPAC Name2-(2-hydroxyethyldisulfanyl)ethyl benzoate
SMILESO=C(OCCSSCCO)c1ccccc1
InChIInChI=1S/C11H14O3S2/c12-6-8-15-16-9-7-14-11(13)10-4-2-1-3-5-10/h1-5,12H,6-9H2
InChIKeyZVSUDWLDDIIAET-UHFFFAOYSA-N
XLogP2.22
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.36
LogP ≤ 52.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-(butyldisulfanyl)ethyl benzoate
CID 101248651
2-benzoyloxyethyl benzoate;ethene
CID 67969171
2-[2-(4-fluorobenzoyl)oxyethyldisulfanyl]ethyl 4-fluorobenzoate
CID 101240856
3-[3-(3-hydroxypropoxy)propoxy]propyl benzoate
CID 170190930
2-(4-benzoylbenzoyl)oxyethyl 4-benzoylbenzoate
CID 20532950
3-benzoyloxypropanoic acid
CID 21263483
4-O-[2-[2-[4-[2-(2-benzoyloxyethoxy)ethoxycarbonyl]benzoyl]oxyethoxy]ethyl] 1-O-[2-(2-benzoyloxyethoxy)ethyl] benzene-1,4-dicarboxylate
CID 140775002
potassium hydroxymethyl benzoate
CID 22993318
4-hydroxybutyl 4-benzoylbenzoate
CID 126720860
2-(3-oxoprop-1-en-2-ylsulfanyl)ethyl benzoate
CID 154936109
azane;2-methoxyethyl benzoate
CID 174560204
2-cyanatoethyl benzoate
CID 126625512

Frequently Asked Questions

What is the IUPAC name of 2-(2-hydroxyethyldisulfanyl)ethyl benzoate?
The IUPAC name of 2-(2-hydroxyethyldisulfanyl)ethyl benzoate (CID 135307196) is 2-(2-hydroxyethyldisulfanyl)ethyl benzoate.
What is the SMILES notation for 2-(2-hydroxyethyldisulfanyl)ethyl benzoate?
The canonical SMILES for 2-(2-hydroxyethyldisulfanyl)ethyl benzoate is O=C(OCCSSCCO)c1ccccc1.
What is the InChIKey of 2-(2-hydroxyethyldisulfanyl)ethyl benzoate?
The InChIKey is ZVSUDWLDDIIAET-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14O3S2/c12-6-8-15-16-9-7-14-11(13)10-4-2-1-3-5-10/h1-5,12H,6-9H2.
What are the key properties of 2-(2-hydroxyethyldisulfanyl)ethyl benzoate?
2-(2-hydroxyethyldisulfanyl)ethyl benzoate has a molecular weight of 258.36 g/mol, XLogP of 2.22, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-hydroxyethyldisulfanyl)ethyl benzoate is sourced from PubChem (CID 135307196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).