S-phenyl (2S,3R)-3-hydroxy-5-phenyl-2-(phenylsulfanylmethyl)pentanethioate

C24H24O2S2 — CID 134940384

IUPACS-phenyl (2S,3R)-3-hydroxy-5-phenyl-2-(phenylsulfanylmethyl)pentanethioate
SMILESO=C(Sc1ccccc1)[C@H](CSc1ccccc1)[C@H](O)CCc1ccccc1
InChIInChI=1S/C24H24O2S2/c25-23(17-16-19-10-4-1-5-11-19)22(18-27-20-12-6-2-7-13-20)24(26)28-21-14-8-3-9-15-21/h1-15,22-23,25H,16-18H2/t22-,23-/m1/s1
InChIKeyWFRWWOXGZLYNOK-DHIUTWEWSA-N
MW408.59 g/mol
LogP5.71
Rot. Bonds9

About S-phenyl (2S,3R)-3-hydroxy-5-phenyl-2-(phenylsulfanylmethyl)pentanethioate

S-phenyl (2S,3R)-3-hydroxy-5-phenyl-2-(phenylsulfanylmethyl)pentanethioate (PubChem CID 134940384) has the molecular formula C24H24O2S2 and a molecular weight of 408.59 g/mol. Its IUPAC name is S-phenyl (2S,3R)-3-hydroxy-5-phenyl-2-(phenylsulfanylmethyl)pentanethioate.

Molecular Properties

Compound NameS-phenyl (2S,3R)-3-hydroxy-5-phenyl-2-(phenylsulfanylmethyl)pentanethioate
PubChem CID134940384
Molecular FormulaC24H24O2S2
Molecular Weight408.59 g/mol
Exact Mass408.12
IUPAC NameS-phenyl (2S,3R)-3-hydroxy-5-phenyl-2-(phenylsulfanylmethyl)pentanethioate
SMILESO=C(Sc1ccccc1)[C@H](CSc1ccccc1)[C@H](O)CCc1ccccc1
InChIInChI=1S/C24H24O2S2/c25-23(17-16-19-10-4-1-5-11-19)22(18-27-20-12-6-2-7-13-20)24(26)28-21-14-8-3-9-15-21/h1-15,22-23,25H,16-18H2/t22-,23-/m1/s1
InChIKeyWFRWWOXGZLYNOK-DHIUTWEWSA-N
XLogP5.71
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.59
LogP ≤ 55.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2S,3S)-S-(2-Fluorophenyl) 2-fluoro-3-hydroxy-4-phenylbutanethioate
CID 102533791
S-tert-butyl (E,4S,5R)-3-hydroxy-4-methyl-5-phenylnon-6-enethioate
CID 16725122
1-(4-Hydroxy-4-methyl-2,6-diphenylthian-3-yl)ethanone
CID 336246
5-Methoxy-2,2-dimethyl-6-phenyl-6-phenylsulfanylhexan-3-one
CID 14227219
2-Benzyl-3-phenyl-2-(2-phenylsulfanylethylsulfanyl)propanoic acid
CID 44370060
3-Phenyl-2-(2-phenylsulfanylethylsulfanyl)propanoic acid
CID 44370072
2-[2,2-Difluoro-2-[4-(4-fluorophenyl)phenyl]ethyl]-4-hydroxy-5-phenylsulfanylpentanoic acid
CID 10139465
S-(2-fluorophenyl) (2S,3S)-2-fluoro-3-hydroxy-5-phenylpentanethioate
CID 121331700
S-(2-fluorophenyl) (2S,3S)-3-hydroxy-2-methyl-4-phenylbutanethioate
CID 164089441
(3S)-6-benzylsulfanyl-3-hydroxy-1-[4-(trifluoromethylsulfanyl)phenyl]hexan-2-one
CID 177933571
S-phenyl 3-hydroxy-2-phenylpropanethioate
CID 314615
1-(2-Hydroxycyclohexyl)-1-phenylsulfanylpropan-2-one
CID 10730352

Frequently Asked Questions

What is the IUPAC name of S-phenyl (2S,3R)-3-hydroxy-5-phenyl-2-(phenylsulfanylmethyl)pentanethioate?
The IUPAC name of S-phenyl (2S,3R)-3-hydroxy-5-phenyl-2-(phenylsulfanylmethyl)pentanethioate (CID 134940384) is S-phenyl (2S,3R)-3-hydroxy-5-phenyl-2-(phenylsulfanylmethyl)pentanethioate.
What is the SMILES notation for S-phenyl (2S,3R)-3-hydroxy-5-phenyl-2-(phenylsulfanylmethyl)pentanethioate?
The canonical SMILES for S-phenyl (2S,3R)-3-hydroxy-5-phenyl-2-(phenylsulfanylmethyl)pentanethioate is O=C(Sc1ccccc1)[C@H](CSc1ccccc1)[C@H](O)CCc1ccccc1.
What is the InChIKey of S-phenyl (2S,3R)-3-hydroxy-5-phenyl-2-(phenylsulfanylmethyl)pentanethioate?
The InChIKey is WFRWWOXGZLYNOK-DHIUTWEWSA-N. The full InChI is InChI=1S/C24H24O2S2/c25-23(17-16-19-10-4-1-5-11-19)22(18-27-20-12-6-2-7-13-20)24(26)28-21-14-8-3-9-15-21/h1-15,22-23,25H,16-18H2/t22-,23-/m1/s1.
What are the key properties of S-phenyl (2S,3R)-3-hydroxy-5-phenyl-2-(phenylsulfanylmethyl)pentanethioate?
S-phenyl (2S,3R)-3-hydroxy-5-phenyl-2-(phenylsulfanylmethyl)pentanethioate has a molecular weight of 408.59 g/mol, XLogP of 5.71, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for S-phenyl (2S,3R)-3-hydroxy-5-phenyl-2-(phenylsulfanylmethyl)pentanethioate is sourced from PubChem (CID 134940384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).