S-phenyl (2S,3S,4R)-3-hydroxy-2,4,7-trimethyl-4-phenylsulfanyloctanethioate

C23H30O2S2 — CID 11795413

IUPACS-phenyl (2S,3S,4R)-3-hydroxy-2,4,7-trimethyl-4-phenylsulfanyloctanethioate
SMILESCC(C)CC[C@@](C)(Sc1ccccc1)[C@@H](O)[C@H](C)C(=O)Sc1ccccc1
InChIInChI=1S/C23H30O2S2/c1-17(2)15-16-23(4,27-20-13-9-6-10-14-20)21(24)18(3)22(25)26-19-11-7-5-8-12-19/h5-14,17-18,21,24H,15-16H2,1-4H3/t18-,21-,23+/m0/s1
InChIKeyBJLHYLAYNSRUFE-AVCGJXAMSA-N
MW402.63 g/mol
LogP6.29
Rot. Bonds9

About S-phenyl (2S,3S,4R)-3-hydroxy-2,4,7-trimethyl-4-phenylsulfanyloctanethioate

S-phenyl (2S,3S,4R)-3-hydroxy-2,4,7-trimethyl-4-phenylsulfanyloctanethioate (PubChem CID 11795413) has the molecular formula C23H30O2S2 and a molecular weight of 402.63 g/mol. Its IUPAC name is S-phenyl (2S,3S,4R)-3-hydroxy-2,4,7-trimethyl-4-phenylsulfanyloctanethioate.

Molecular Properties

Compound NameS-phenyl (2S,3S,4R)-3-hydroxy-2,4,7-trimethyl-4-phenylsulfanyloctanethioate
PubChem CID11795413
Molecular FormulaC23H30O2S2
Molecular Weight402.63 g/mol
Exact Mass402.17
IUPAC NameS-phenyl (2S,3S,4R)-3-hydroxy-2,4,7-trimethyl-4-phenylsulfanyloctanethioate
SMILESCC(C)CC[C@@](C)(Sc1ccccc1)[C@@H](O)[C@H](C)C(=O)Sc1ccccc1
InChIInChI=1S/C23H30O2S2/c1-17(2)15-16-23(4,27-20-13-9-6-10-14-20)21(24)18(3)22(25)26-19-11-7-5-8-12-19/h5-14,17-18,21,24H,15-16H2,1-4H3/t18-,21-,23+/m0/s1
InChIKeyBJLHYLAYNSRUFE-AVCGJXAMSA-N
XLogP6.29
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.63
LogP ≤ 56.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze S-phenyl (2S,3S,4R)-3-hydroxy-2,4,7-trimethyl-4-phenylsulfanyloctanethioate with MolForge

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Related Compounds

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CID 102533791
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6-Hydroxy-6-(1-phenylsulfanylcyclopropyl)hexan-2-one
CID 11254095
Methyl 7-hydroxy-9-methyl-13-(phenylthio)-8-propionyl-10-tridecenoate
CID 5469500
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
S-phenyl 3-hydroxy-2-phenylpropanethioate
CID 314615
1-(2-Hydroxycyclohexyl)-1-phenylsulfanylpropan-2-one
CID 10730352
S-tert-butyl (3S)-3-hydroxy-5-phenylpentanethioate
CID 10956476
S-phenyl (3S)-3-hydroxy-5-phenylpentanethioate
CID 11161977
S-phenyl (2S,3R)-3-hydroxy-2-methyl-12-oxotridecanethioate
CID 11268149
S-phenyl (2R,3R)-3-hydroxy-2-methyl-3-phenylpropanethioate
CID 11637616

Frequently Asked Questions

What is the IUPAC name of S-phenyl (2S,3S,4R)-3-hydroxy-2,4,7-trimethyl-4-phenylsulfanyloctanethioate?
The IUPAC name of S-phenyl (2S,3S,4R)-3-hydroxy-2,4,7-trimethyl-4-phenylsulfanyloctanethioate (CID 11795413) is S-phenyl (2S,3S,4R)-3-hydroxy-2,4,7-trimethyl-4-phenylsulfanyloctanethioate.
What is the SMILES notation for S-phenyl (2S,3S,4R)-3-hydroxy-2,4,7-trimethyl-4-phenylsulfanyloctanethioate?
The canonical SMILES for S-phenyl (2S,3S,4R)-3-hydroxy-2,4,7-trimethyl-4-phenylsulfanyloctanethioate is CC(C)CC[C@@](C)(Sc1ccccc1)[C@@H](O)[C@H](C)C(=O)Sc1ccccc1.
What is the InChIKey of S-phenyl (2S,3S,4R)-3-hydroxy-2,4,7-trimethyl-4-phenylsulfanyloctanethioate?
The InChIKey is BJLHYLAYNSRUFE-AVCGJXAMSA-N. The full InChI is InChI=1S/C23H30O2S2/c1-17(2)15-16-23(4,27-20-13-9-6-10-14-20)21(24)18(3)22(25)26-19-11-7-5-8-12-19/h5-14,17-18,21,24H,15-16H2,1-4H3/t18-,21-,23+/m0/s1.
What are the key properties of S-phenyl (2S,3S,4R)-3-hydroxy-2,4,7-trimethyl-4-phenylsulfanyloctanethioate?
S-phenyl (2S,3S,4R)-3-hydroxy-2,4,7-trimethyl-4-phenylsulfanyloctanethioate has a molecular weight of 402.63 g/mol, XLogP of 6.29, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for S-phenyl (2S,3S,4R)-3-hydroxy-2,4,7-trimethyl-4-phenylsulfanyloctanethioate is sourced from PubChem (CID 11795413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).