[(2S,3S,5R,6S)-3,5-dibenzoyloxy-2,6-bis(tert-butylsulfanyl)thian-4-yl] benzoate

C34H38O6S3 — CID 44523385

IUPAC[(2S,3S,5R,6S)-3,5-dibenzoyloxy-2,6-bis(tert-butylsulfanyl)thian-4-yl] benzoate
SMILESCC(C)(C)S[C@H]1S[C@H](SC(C)(C)C)[C@@H](OC(=O)c2ccccc2)C(OC(=O)c2ccccc2)[C@H]1OC(=O)c1ccccc1
InChIInChI=1S/C34H38O6S3/c1-33(2,3)42-31-26(39-29(36)23-18-12-8-13-19-23)25(38-28(35)22-16-10-7-11-17-22)27(32(41-31)43-34(4,5)6)40-30(37)24-20-14-9-15-21-24/h7-21,25-27,31-32H,1-6H3/t25?,26-,27+,31-,32-/m1/s1
InChIKeyBFQBOAFRFJDINI-DREVVNGRSA-N
MW638.87 g/mol
LogP8.13
Rot. Bonds8

About [(2S,3S,5R,6S)-3,5-dibenzoyloxy-2,6-bis(tert-butylsulfanyl)thian-4-yl] benzoate

[(2S,3S,5R,6S)-3,5-dibenzoyloxy-2,6-bis(tert-butylsulfanyl)thian-4-yl] benzoate (PubChem CID 44523385) has the molecular formula C34H38O6S3 and a molecular weight of 638.87 g/mol. Its IUPAC name is [(2S,3S,5R,6S)-3,5-dibenzoyloxy-2,6-bis(tert-butylsulfanyl)thian-4-yl] benzoate.

Molecular Properties

Compound Name[(2S,3S,5R,6S)-3,5-dibenzoyloxy-2,6-bis(tert-butylsulfanyl)thian-4-yl] benzoate
PubChem CID44523385
Molecular FormulaC34H38O6S3
Molecular Weight638.87 g/mol
Exact Mass638.18
IUPAC Name[(2S,3S,5R,6S)-3,5-dibenzoyloxy-2,6-bis(tert-butylsulfanyl)thian-4-yl] benzoate
SMILESCC(C)(C)S[C@H]1S[C@H](SC(C)(C)C)[C@@H](OC(=O)c2ccccc2)C(OC(=O)c2ccccc2)[C@H]1OC(=O)c1ccccc1
InChIInChI=1S/C34H38O6S3/c1-33(2,3)42-31-26(39-29(36)23-18-12-8-13-19-23)25(38-28(35)22-16-10-7-11-17-22)27(32(41-31)43-34(4,5)6)40-30(37)24-20-14-9-15-21-24/h7-21,25-27,31-32H,1-6H3/t25?,26-,27+,31-,32-/m1/s1
InChIKeyBFQBOAFRFJDINI-DREVVNGRSA-N
XLogP8.13
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500638.87
LogP ≤ 58.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(2S,3S,5R,6S)-3,5-dibenzoyloxy-2,6-bis(tert-butylsulfanyl)thian-4-yl] benzoate?
The IUPAC name of [(2S,3S,5R,6S)-3,5-dibenzoyloxy-2,6-bis(tert-butylsulfanyl)thian-4-yl] benzoate (CID 44523385) is [(2S,3S,5R,6S)-3,5-dibenzoyloxy-2,6-bis(tert-butylsulfanyl)thian-4-yl] benzoate.
What is the SMILES notation for [(2S,3S,5R,6S)-3,5-dibenzoyloxy-2,6-bis(tert-butylsulfanyl)thian-4-yl] benzoate?
The canonical SMILES for [(2S,3S,5R,6S)-3,5-dibenzoyloxy-2,6-bis(tert-butylsulfanyl)thian-4-yl] benzoate is CC(C)(C)S[C@H]1S[C@H](SC(C)(C)C)[C@@H](OC(=O)c2ccccc2)C(OC(=O)c2ccccc2)[C@H]1OC(=O)c1ccccc1.
What is the InChIKey of [(2S,3S,5R,6S)-3,5-dibenzoyloxy-2,6-bis(tert-butylsulfanyl)thian-4-yl] benzoate?
The InChIKey is BFQBOAFRFJDINI-DREVVNGRSA-N. The full InChI is InChI=1S/C34H38O6S3/c1-33(2,3)42-31-26(39-29(36)23-18-12-8-13-19-23)25(38-28(35)22-16-10-7-11-17-22)27(32(41-31)43-34(4,5)6)40-30(37)24-20-14-9-15-21-24/h7-21,25-27,31-32H,1-6H3/t25?,26-,27+,31-,32-/m1/s1.
What are the key properties of [(2S,3S,5R,6S)-3,5-dibenzoyloxy-2,6-bis(tert-butylsulfanyl)thian-4-yl] benzoate?
[(2S,3S,5R,6S)-3,5-dibenzoyloxy-2,6-bis(tert-butylsulfanyl)thian-4-yl] benzoate has a molecular weight of 638.87 g/mol, XLogP of 8.13, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3S,5R,6S)-3,5-dibenzoyloxy-2,6-bis(tert-butylsulfanyl)thian-4-yl] benzoate is sourced from PubChem (CID 44523385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).