S-dodecyl (3S)-5-oxo-3,5-diphenylpentanethioate

C29H40O2S — CID 11974271

IUPACS-dodecyl (3S)-5-oxo-3,5-diphenylpentanethioate
SMILESCCCCCCCCCCCCSC(=O)C[C@H](CC(=O)c1ccccc1)c1ccccc1
InChIInChI=1S/C29H40O2S/c1-2-3-4-5-6-7-8-9-10-17-22-32-29(31)24-27(25-18-13-11-14-19-25)23-28(30)26-20-15-12-16-21-26/h11-16,18-21,27H,2-10,17,22-24H2,1H3/t27-/m0/s1
InChIKeyZLOPBSCBJVKRDU-MHZLTWQESA-N
MW452.70 g/mol
LogP8.61
Rot. Bonds17

About S-dodecyl (3S)-5-oxo-3,5-diphenylpentanethioate

S-dodecyl (3S)-5-oxo-3,5-diphenylpentanethioate (PubChem CID 11974271) has the molecular formula C29H40O2S and a molecular weight of 452.70 g/mol. Its IUPAC name is S-dodecyl (3S)-5-oxo-3,5-diphenylpentanethioate.

Molecular Properties

Compound NameS-dodecyl (3S)-5-oxo-3,5-diphenylpentanethioate
PubChem CID11974271
Molecular FormulaC29H40O2S
Molecular Weight452.70 g/mol
Exact Mass452.27
IUPAC NameS-dodecyl (3S)-5-oxo-3,5-diphenylpentanethioate
SMILESCCCCCCCCCCCCSC(=O)C[C@H](CC(=O)c1ccccc1)c1ccccc1
InChIInChI=1S/C29H40O2S/c1-2-3-4-5-6-7-8-9-10-17-22-32-29(31)24-27(25-18-13-11-14-19-25)23-28(30)26-20-15-12-16-21-26/h11-16,18-21,27H,2-10,17,22-24H2,1H3/t27-/m0/s1
InChIKeyZLOPBSCBJVKRDU-MHZLTWQESA-N
XLogP8.61
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds17
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.70
LogP ≤ 58.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(3R)-1,3-diphenylpentan-1-one
CID 11042799
1,5-bis(4-pentoxyphenyl)-3-phenylpentane-1,5-dione
CID 3785979
S-decyl benzenecarbothioate
CID 11616108
3-amino-1-phenyloctadecan-1-one
CID 54040118
3-chloro-1-phenylnonan-1-one
CID 22934266
14-bromo-1,3-diphenyltetradecan-1-one
CID 135391784
3-(4-chlorophenyl)-1-phenylpentan-1-one
CID 11391641
(3R)-3-(4-bromophenyl)-1-phenylpentan-1-one
CID 102486648
1-phenylheptadecan-1-one
CID 577626
3-hydroxy-1-phenyloctan-1-one
CID 11127809
3-phenyl-1,5-dipyridin-4-ylpentane-1,5-dione
CID 11290437
2-butylsulfanyl-1,2-diphenylethanone
CID 4125598

Frequently Asked Questions

What is the IUPAC name of S-dodecyl (3S)-5-oxo-3,5-diphenylpentanethioate?
The IUPAC name of S-dodecyl (3S)-5-oxo-3,5-diphenylpentanethioate (CID 11974271) is S-dodecyl (3S)-5-oxo-3,5-diphenylpentanethioate.
What is the SMILES notation for S-dodecyl (3S)-5-oxo-3,5-diphenylpentanethioate?
The canonical SMILES for S-dodecyl (3S)-5-oxo-3,5-diphenylpentanethioate is CCCCCCCCCCCCSC(=O)C[C@H](CC(=O)c1ccccc1)c1ccccc1.
What is the InChIKey of S-dodecyl (3S)-5-oxo-3,5-diphenylpentanethioate?
The InChIKey is ZLOPBSCBJVKRDU-MHZLTWQESA-N. The full InChI is InChI=1S/C29H40O2S/c1-2-3-4-5-6-7-8-9-10-17-22-32-29(31)24-27(25-18-13-11-14-19-25)23-28(30)26-20-15-12-16-21-26/h11-16,18-21,27H,2-10,17,22-24H2,1H3/t27-/m0/s1.
What are the key properties of S-dodecyl (3S)-5-oxo-3,5-diphenylpentanethioate?
S-dodecyl (3S)-5-oxo-3,5-diphenylpentanethioate has a molecular weight of 452.70 g/mol, XLogP of 8.61, 17 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for S-dodecyl (3S)-5-oxo-3,5-diphenylpentanethioate is sourced from PubChem (CID 11974271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).