8-[4-[tert-butyl(dimethyl)silyl]oxy-3-methoxyphenyl]-6-ethyl-1-phenyloctane-4-thione

C29H44O2SSi — CID 86590088

IUPAC8-[4-[tert-butyl(dimethyl)silyl]oxy-3-methoxyphenyl]-6-ethyl-1-phenyloctane-4-thione
SMILESCCC(CCc1ccc(O[Si](C)(C)C(C)(C)C)c(OC)c1)CC(=S)CCCc1ccccc1
InChIInChI=1S/C29H44O2SSi/c1-8-23(21-26(32)16-12-15-24-13-10-9-11-14-24)17-18-25-19-20-27(28(22-25)30-5)31-33(6,7)29(2,3)4/h9-11,13-14,19-20,22-23H,8,12,15-18,21H2,1-7H3
InChIKeyUZMWNZHDRBPSSN-UHFFFAOYSA-N
MW484.82 g/mol
LogP8.82
Rot. Bonds13

About 8-[4-[tert-butyl(dimethyl)silyl]oxy-3-methoxyphenyl]-6-ethyl-1-phenyloctane-4-thione

8-[4-[tert-butyl(dimethyl)silyl]oxy-3-methoxyphenyl]-6-ethyl-1-phenyloctane-4-thione (PubChem CID 86590088) has the molecular formula C29H44O2SSi and a molecular weight of 484.82 g/mol. Its IUPAC name is 8-[4-[tert-butyl(dimethyl)silyl]oxy-3-methoxyphenyl]-6-ethyl-1-phenyloctane-4-thione.

Molecular Properties

Compound Name8-[4-[tert-butyl(dimethyl)silyl]oxy-3-methoxyphenyl]-6-ethyl-1-phenyloctane-4-thione
PubChem CID86590088
Molecular FormulaC29H44O2SSi
Molecular Weight484.82 g/mol
Exact Mass484.28
IUPAC Name8-[4-[tert-butyl(dimethyl)silyl]oxy-3-methoxyphenyl]-6-ethyl-1-phenyloctane-4-thione
SMILESCCC(CCc1ccc(O[Si](C)(C)C(C)(C)C)c(OC)c1)CC(=S)CCCc1ccccc1
InChIInChI=1S/C29H44O2SSi/c1-8-23(21-26(32)16-12-15-24-13-10-9-11-14-24)17-18-25-19-20-27(28(22-25)30-5)31-33(6,7)29(2,3)4/h9-11,13-14,19-20,22-23H,8,12,15-18,21H2,1-7H3
InChIKeyUZMWNZHDRBPSSN-UHFFFAOYSA-N
XLogP8.82
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.82
LogP ≤ 58.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_ketone(43)', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 8-[4-[tert-butyl(dimethyl)silyl]oxy-3-methoxyphenyl]-6-ethyl-1-phenyloctane-4-thione?
The IUPAC name of 8-[4-[tert-butyl(dimethyl)silyl]oxy-3-methoxyphenyl]-6-ethyl-1-phenyloctane-4-thione (CID 86590088) is 8-[4-[tert-butyl(dimethyl)silyl]oxy-3-methoxyphenyl]-6-ethyl-1-phenyloctane-4-thione.
What is the SMILES notation for 8-[4-[tert-butyl(dimethyl)silyl]oxy-3-methoxyphenyl]-6-ethyl-1-phenyloctane-4-thione?
The canonical SMILES for 8-[4-[tert-butyl(dimethyl)silyl]oxy-3-methoxyphenyl]-6-ethyl-1-phenyloctane-4-thione is CCC(CCc1ccc(O[Si](C)(C)C(C)(C)C)c(OC)c1)CC(=S)CCCc1ccccc1.
What is the InChIKey of 8-[4-[tert-butyl(dimethyl)silyl]oxy-3-methoxyphenyl]-6-ethyl-1-phenyloctane-4-thione?
The InChIKey is UZMWNZHDRBPSSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H44O2SSi/c1-8-23(21-26(32)16-12-15-24-13-10-9-11-14-24)17-18-25-19-20-27(28(22-25)30-5)31-33(6,7)29(2,3)4/h9-11,13-14,19-20,22-23H,8,12,15-18,21H2,1-7H3.
What are the key properties of 8-[4-[tert-butyl(dimethyl)silyl]oxy-3-methoxyphenyl]-6-ethyl-1-phenyloctane-4-thione?
8-[4-[tert-butyl(dimethyl)silyl]oxy-3-methoxyphenyl]-6-ethyl-1-phenyloctane-4-thione has a molecular weight of 484.82 g/mol, XLogP of 8.82, 13 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[4-[tert-butyl(dimethyl)silyl]oxy-3-methoxyphenyl]-6-ethyl-1-phenyloctane-4-thione is sourced from PubChem (CID 86590088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).