[(3R,4S,5R)-4,5-diacetyloxy-6-bromothian-3-yl] benzoate

C16H17BrO6S — CID 54067736

IUPAC[(3R,4S,5R)-4,5-diacetyloxy-6-bromothian-3-yl] benzoate
SMILESCC(=O)O[C@H]1[C@@H](OC(=O)c2ccccc2)CSC(Br)[C@@H]1OC(C)=O
InChIInChI=1S/C16H17BrO6S/c1-9(18)21-13-12(8-24-15(17)14(13)22-10(2)19)23-16(20)11-6-4-3-5-7-11/h3-7,12-15H,8H2,1-2H3/t12-,13-,14+,15?/m0/s1
InChIKeyMEFLLOSZDYVLAF-RDGKXADDSA-N
MW417.28 g/mol
LogP2.54
Rot. Bonds4

About [(3R,4S,5R)-4,5-diacetyloxy-6-bromothian-3-yl] benzoate

[(3R,4S,5R)-4,5-diacetyloxy-6-bromothian-3-yl] benzoate (PubChem CID 54067736) has the molecular formula C16H17BrO6S and a molecular weight of 417.28 g/mol. Its IUPAC name is [(3R,4S,5R)-4,5-diacetyloxy-6-bromothian-3-yl] benzoate.

Molecular Properties

Compound Name[(3R,4S,5R)-4,5-diacetyloxy-6-bromothian-3-yl] benzoate
PubChem CID54067736
Molecular FormulaC16H17BrO6S
Molecular Weight417.28 g/mol
Exact Mass415.99
IUPAC Name[(3R,4S,5R)-4,5-diacetyloxy-6-bromothian-3-yl] benzoate
SMILESCC(=O)O[C@H]1[C@@H](OC(=O)c2ccccc2)CSC(Br)[C@@H]1OC(C)=O
InChIInChI=1S/C16H17BrO6S/c1-9(18)21-13-12(8-24-15(17)14(13)22-10(2)19)23-16(20)11-6-4-3-5-7-11/h3-7,12-15H,8H2,1-2H3/t12-,13-,14+,15?/m0/s1
InChIKeyMEFLLOSZDYVLAF-RDGKXADDSA-N
XLogP2.54
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.28
LogP ≤ 52.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

[(2S)-4,5-diacetyloxy-2-benzoyloxyoxolan-3-yl] benzoate
CID 58625785
[(3R,4R)-5-acetyloxy-4-benzoyloxyselenolan-3-yl] benzoate
CID 177411437
[(1S,2R,3S)-3-acetamido-2-bromocyclohexyl] benzoate
CID 101399928
[(3S,4S)-4-aminothiolan-3-yl] benzoate
CID 6545460
[(1S,2S)-2-bromocyclooctyl] benzoate
CID 135055560
[(1S,3S,7R,9R)-8-acetyloxy-5,5,11,11-tetramethyl-4,6,10,12-tetraoxatricyclo[7.3.0.03,7]dodecan-2-yl] benzoate
CID 139184888
(4-benzoyloxyoxolan-3-yl) benzoate
CID 123149129
(2-benzoyloxy-4-hydroxy-4-methylcyclopentyl) benzoate
CID 54070858
[(2R,3R,4S,6R)-2-acetyloxy-3-benzoyloxy-6-methyloxan-4-yl] benzoate
CID 67552808
[(3R,4S)-4-aminothiolan-3-yl] benzoate;hydrochloride
CID 52993866
[(2R,3R,4S,5R)-3,4-diacetyloxy-5-(acetyloxymethyl)oxolan-2-yl] benzoate
CID 70004988
[(1S,2S)-2-methyl-3-oxocyclobutyl] benzoate
CID 176887724

Frequently Asked Questions

What is the IUPAC name of [(3R,4S,5R)-4,5-diacetyloxy-6-bromothian-3-yl] benzoate?
The IUPAC name of [(3R,4S,5R)-4,5-diacetyloxy-6-bromothian-3-yl] benzoate (CID 54067736) is [(3R,4S,5R)-4,5-diacetyloxy-6-bromothian-3-yl] benzoate.
What is the SMILES notation for [(3R,4S,5R)-4,5-diacetyloxy-6-bromothian-3-yl] benzoate?
The canonical SMILES for [(3R,4S,5R)-4,5-diacetyloxy-6-bromothian-3-yl] benzoate is CC(=O)O[C@H]1[C@@H](OC(=O)c2ccccc2)CSC(Br)[C@@H]1OC(C)=O.
What is the InChIKey of [(3R,4S,5R)-4,5-diacetyloxy-6-bromothian-3-yl] benzoate?
The InChIKey is MEFLLOSZDYVLAF-RDGKXADDSA-N. The full InChI is InChI=1S/C16H17BrO6S/c1-9(18)21-13-12(8-24-15(17)14(13)22-10(2)19)23-16(20)11-6-4-3-5-7-11/h3-7,12-15H,8H2,1-2H3/t12-,13-,14+,15?/m0/s1.
What are the key properties of [(3R,4S,5R)-4,5-diacetyloxy-6-bromothian-3-yl] benzoate?
[(3R,4S,5R)-4,5-diacetyloxy-6-bromothian-3-yl] benzoate has a molecular weight of 417.28 g/mol, XLogP of 2.54, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,4S,5R)-4,5-diacetyloxy-6-bromothian-3-yl] benzoate is sourced from PubChem (CID 54067736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).