[(4S,5S)-5-benzoyloxydithian-4-yl] benzoate

C18H16O4S2 — CID 2817743

IUPAC[(4S,5S)-5-benzoyloxydithian-4-yl] benzoate
SMILESO=C(O[C@@H]1CSSC[C@H]1OC(=O)c1ccccc1)c1ccccc1
InChIInChI=1S/C18H16O4S2/c19-17(13-7-3-1-4-8-13)21-15-11-23-24-12-16(15)22-18(20)14-9-5-2-6-10-14/h1-10,15-16H,11-12H2/t15-,16-/m1/s1
InChIKeyNWKNUTLWGCRXGK-HZPDHXFCSA-N
MW360.46 g/mol
LogP3.83
Rot. Bonds4

About [(4S,5S)-5-benzoyloxydithian-4-yl] benzoate

[(4S,5S)-5-benzoyloxydithian-4-yl] benzoate (PubChem CID 2817743) has the molecular formula C18H16O4S2 and a molecular weight of 360.46 g/mol. Its IUPAC name is [(4S,5S)-5-benzoyloxydithian-4-yl] benzoate.

Molecular Properties

Compound Name[(4S,5S)-5-benzoyloxydithian-4-yl] benzoate
PubChem CID2817743
Molecular FormulaC18H16O4S2
Molecular Weight360.46 g/mol
Exact Mass360.05
IUPAC Name[(4S,5S)-5-benzoyloxydithian-4-yl] benzoate
SMILESO=C(O[C@@H]1CSSC[C@H]1OC(=O)c1ccccc1)c1ccccc1
InChIInChI=1S/C18H16O4S2/c19-17(13-7-3-1-4-8-13)21-15-11-23-24-12-16(15)22-18(20)14-9-5-2-6-10-14/h1-10,15-16H,11-12H2/t15-,16-/m1/s1
InChIKeyNWKNUTLWGCRXGK-HZPDHXFCSA-N
XLogP3.83
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.46
LogP ≤ 53.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(4S,5S)-5-benzoyloxydithian-4-yl] benzoate?
The IUPAC name of [(4S,5S)-5-benzoyloxydithian-4-yl] benzoate (CID 2817743) is [(4S,5S)-5-benzoyloxydithian-4-yl] benzoate.
What is the SMILES notation for [(4S,5S)-5-benzoyloxydithian-4-yl] benzoate?
The canonical SMILES for [(4S,5S)-5-benzoyloxydithian-4-yl] benzoate is O=C(O[C@@H]1CSSC[C@H]1OC(=O)c1ccccc1)c1ccccc1.
What is the InChIKey of [(4S,5S)-5-benzoyloxydithian-4-yl] benzoate?
The InChIKey is NWKNUTLWGCRXGK-HZPDHXFCSA-N. The full InChI is InChI=1S/C18H16O4S2/c19-17(13-7-3-1-4-8-13)21-15-11-23-24-12-16(15)22-18(20)14-9-5-2-6-10-14/h1-10,15-16H,11-12H2/t15-,16-/m1/s1.
What are the key properties of [(4S,5S)-5-benzoyloxydithian-4-yl] benzoate?
[(4S,5S)-5-benzoyloxydithian-4-yl] benzoate has a molecular weight of 360.46 g/mol, XLogP of 3.83, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(4S,5S)-5-benzoyloxydithian-4-yl] benzoate is sourced from PubChem (CID 2817743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).