[(3S,4S)-1,1-bis(benzylsulfanyl)-4,5-dihydroxypentan-3-yl] benzoate

C26H28O4S2 — CID 10766694

IUPAC[(3S,4S)-1,1-bis(benzylsulfanyl)-4,5-dihydroxypentan-3-yl] benzoate
SMILESO=C(O[C@@H](CC(SCc1ccccc1)SCc1ccccc1)[C@@H](O)CO)c1ccccc1
InChIInChI=1S/C26H28O4S2/c27-17-23(28)24(30-26(29)22-14-8-3-9-15-22)16-25(31-18-20-10-4-1-5-11-20)32-19-21-12-6-2-7-13-21/h1-15,23-25,27-28H,16-19H2/t23-,24-/m0/s1
InChIKeyAWZWUYCRFBOWMD-ZEQRLZLVSA-N
MW468.64 g/mol
LogP5.15
Rot. Bonds12

About [(3S,4S)-1,1-bis(benzylsulfanyl)-4,5-dihydroxypentan-3-yl] benzoate

[(3S,4S)-1,1-bis(benzylsulfanyl)-4,5-dihydroxypentan-3-yl] benzoate (PubChem CID 10766694) has the molecular formula C26H28O4S2 and a molecular weight of 468.64 g/mol. Its IUPAC name is [(3S,4S)-1,1-bis(benzylsulfanyl)-4,5-dihydroxypentan-3-yl] benzoate.

Molecular Properties

Compound Name[(3S,4S)-1,1-bis(benzylsulfanyl)-4,5-dihydroxypentan-3-yl] benzoate
PubChem CID10766694
Molecular FormulaC26H28O4S2
Molecular Weight468.64 g/mol
Exact Mass468.14
IUPAC Name[(3S,4S)-1,1-bis(benzylsulfanyl)-4,5-dihydroxypentan-3-yl] benzoate
SMILESO=C(O[C@@H](CC(SCc1ccccc1)SCc1ccccc1)[C@@H](O)CO)c1ccccc1
InChIInChI=1S/C26H28O4S2/c27-17-23(28)24(30-26(29)22-14-8-3-9-15-22)16-25(31-18-20-10-4-1-5-11-20)32-19-21-12-6-2-7-13-21/h1-15,23-25,27-28H,16-19H2/t23-,24-/m0/s1
InChIKeyAWZWUYCRFBOWMD-ZEQRLZLVSA-N
XLogP5.15
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.64
LogP ≤ 55.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

[(2S,3S)-3-benzoyloxy-5,5-bis(benzylsulfanyl)-2-hydroxypentyl] benzoate
CID 10721821
[(2R,3R,4R)-3,4-dibenzoyloxy-5,5-bis(benzylsulfanyl)-2-hydroxypentyl] benzoate
CID 10941494
(3,4-dihydroxy-1-oxobutan-2-yl) benzoate
CID 174516706
[(2R,3S,4R,5R)-1,2,3,4,5,6-hexahydroxyhexyl] benzoate
CID 67929190
[(3S,4S)-4-hydroxyhexan-3-yl] benzoate
CID 101228669
[(2S)-1-hydroxy-3-phenylpropan-2-yl] benzoate
CID 71568607
[(2R,4S,5R)-4-acetyloxy-5,6-dihydroxy-1-phenylmethoxyhexan-2-yl] acetate
CID 56590716
[(2R,3S)-2-benzoyloxy-1-hydroxy-5-oxopentan-3-yl] benzoate
CID 54381762
[(3S,4R)-1,1-diethoxy-4,5-dihydroxypentan-3-yl] 4-methylbenzoate
CID 11067363
(6-benzoyloxy-4,5-dibenzyloctan-3-yl) benzoate
CID 141068159
[(2R,3S,4R,5S)-3,4,5,6-tetrahydroxy-1-naphthalen-1-yloxyhexan-2-yl] benzoate
CID 10927761
13-benzoyloxy-12-hydroxyoctadecanoic acid
CID 139317358

Frequently Asked Questions

What is the IUPAC name of [(3S,4S)-1,1-bis(benzylsulfanyl)-4,5-dihydroxypentan-3-yl] benzoate?
The IUPAC name of [(3S,4S)-1,1-bis(benzylsulfanyl)-4,5-dihydroxypentan-3-yl] benzoate (CID 10766694) is [(3S,4S)-1,1-bis(benzylsulfanyl)-4,5-dihydroxypentan-3-yl] benzoate.
What is the SMILES notation for [(3S,4S)-1,1-bis(benzylsulfanyl)-4,5-dihydroxypentan-3-yl] benzoate?
The canonical SMILES for [(3S,4S)-1,1-bis(benzylsulfanyl)-4,5-dihydroxypentan-3-yl] benzoate is O=C(O[C@@H](CC(SCc1ccccc1)SCc1ccccc1)[C@@H](O)CO)c1ccccc1.
What is the InChIKey of [(3S,4S)-1,1-bis(benzylsulfanyl)-4,5-dihydroxypentan-3-yl] benzoate?
The InChIKey is AWZWUYCRFBOWMD-ZEQRLZLVSA-N. The full InChI is InChI=1S/C26H28O4S2/c27-17-23(28)24(30-26(29)22-14-8-3-9-15-22)16-25(31-18-20-10-4-1-5-11-20)32-19-21-12-6-2-7-13-21/h1-15,23-25,27-28H,16-19H2/t23-,24-/m0/s1.
What are the key properties of [(3S,4S)-1,1-bis(benzylsulfanyl)-4,5-dihydroxypentan-3-yl] benzoate?
[(3S,4S)-1,1-bis(benzylsulfanyl)-4,5-dihydroxypentan-3-yl] benzoate has a molecular weight of 468.64 g/mol, XLogP of 5.15, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,4S)-1,1-bis(benzylsulfanyl)-4,5-dihydroxypentan-3-yl] benzoate is sourced from PubChem (CID 10766694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).