S-ethyl (3S,5R)-5,9-bis[[tert-butyl(dimethyl)silyl]oxy]-3-methylnonanethioate

C24H52O3SSi2 — CID 138980518

IUPACS-ethyl (3S,5R)-5,9-bis[[tert-butyl(dimethyl)silyl]oxy]-3-methylnonanethioate
SMILESCCSC(=O)C[C@@H](C)C[C@@H](CCCCO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C24H52O3SSi2/c1-13-28-22(25)19-20(2)18-21(27-30(11,12)24(6,7)8)16-14-15-17-26-29(9,10)23(3,4)5/h20-21H,13-19H2,1-12H3/t20-,21+/m0/s1
InChIKeyLWTYPRJDJOMGBY-LEWJYISDSA-N
MW476.92 g/mol
LogP8.26
Rot. Bonds13

About S-ethyl (3S,5R)-5,9-bis[[tert-butyl(dimethyl)silyl]oxy]-3-methylnonanethioate

S-ethyl (3S,5R)-5,9-bis[[tert-butyl(dimethyl)silyl]oxy]-3-methylnonanethioate (PubChem CID 138980518) has the molecular formula C24H52O3SSi2 and a molecular weight of 476.92 g/mol. Its IUPAC name is S-ethyl (3S,5R)-5,9-bis[[tert-butyl(dimethyl)silyl]oxy]-3-methylnonanethioate.

Molecular Properties

Compound NameS-ethyl (3S,5R)-5,9-bis[[tert-butyl(dimethyl)silyl]oxy]-3-methylnonanethioate
PubChem CID138980518
Molecular FormulaC24H52O3SSi2
Molecular Weight476.92 g/mol
Exact Mass476.32
IUPAC NameS-ethyl (3S,5R)-5,9-bis[[tert-butyl(dimethyl)silyl]oxy]-3-methylnonanethioate
SMILESCCSC(=O)C[C@@H](C)C[C@@H](CCCCO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C24H52O3SSi2/c1-13-28-22(25)19-20(2)18-21(27-30(11,12)24(6,7)8)16-14-15-17-26-29(9,10)23(3,4)5/h20-21H,13-19H2,1-12H3/t20-,21+/m0/s1
InChIKeyLWTYPRJDJOMGBY-LEWJYISDSA-N
XLogP8.26
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.92
LogP ≤ 58.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of S-ethyl (3S,5R)-5,9-bis[[tert-butyl(dimethyl)silyl]oxy]-3-methylnonanethioate?
The IUPAC name of S-ethyl (3S,5R)-5,9-bis[[tert-butyl(dimethyl)silyl]oxy]-3-methylnonanethioate (CID 138980518) is S-ethyl (3S,5R)-5,9-bis[[tert-butyl(dimethyl)silyl]oxy]-3-methylnonanethioate.
What is the SMILES notation for S-ethyl (3S,5R)-5,9-bis[[tert-butyl(dimethyl)silyl]oxy]-3-methylnonanethioate?
The canonical SMILES for S-ethyl (3S,5R)-5,9-bis[[tert-butyl(dimethyl)silyl]oxy]-3-methylnonanethioate is CCSC(=O)C[C@@H](C)C[C@@H](CCCCO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C.
What is the InChIKey of S-ethyl (3S,5R)-5,9-bis[[tert-butyl(dimethyl)silyl]oxy]-3-methylnonanethioate?
The InChIKey is LWTYPRJDJOMGBY-LEWJYISDSA-N. The full InChI is InChI=1S/C24H52O3SSi2/c1-13-28-22(25)19-20(2)18-21(27-30(11,12)24(6,7)8)16-14-15-17-26-29(9,10)23(3,4)5/h20-21H,13-19H2,1-12H3/t20-,21+/m0/s1.
What are the key properties of S-ethyl (3S,5R)-5,9-bis[[tert-butyl(dimethyl)silyl]oxy]-3-methylnonanethioate?
S-ethyl (3S,5R)-5,9-bis[[tert-butyl(dimethyl)silyl]oxy]-3-methylnonanethioate has a molecular weight of 476.92 g/mol, XLogP of 8.26, 13 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for S-ethyl (3S,5R)-5,9-bis[[tert-butyl(dimethyl)silyl]oxy]-3-methylnonanethioate is sourced from PubChem (CID 138980518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).