(E,3S)-1-[methyl(diphenyl)silyl]-2-[(S)-(4-methylphenyl)sulfinyl]oct-1-en-3-ol

C28H34O2SSi — CID 10885073

IUPAC(E,3S)-1-[methyl(diphenyl)silyl]-2-[(S)-(4-methylphenyl)sulfinyl]oct-1-en-3-ol
SMILESCCCCC[C@H](O)/C(=C\[Si](C)(c1ccccc1)c1ccccc1)[S@@](=O)c1ccc(C)cc1
InChIInChI=1S/C28H34O2SSi/c1-4-5-8-17-27(29)28(31(30)24-20-18-23(2)19-21-24)22-32(3,25-13-9-6-10-14-25)26-15-11-7-12-16-26/h6-7,9-16,18-22,27,29H,4-5,8,17H2,1-3H3/b28-22+/t27-,31-/m0/s1
InChIKeyZJQOTRCOJMOHKN-LHBUQZQKSA-N
MW462.73 g/mol
LogP5.36
Rot. Bonds10

About (E,3S)-1-[methyl(diphenyl)silyl]-2-[(S)-(4-methylphenyl)sulfinyl]oct-1-en-3-ol

(E,3S)-1-[methyl(diphenyl)silyl]-2-[(S)-(4-methylphenyl)sulfinyl]oct-1-en-3-ol (PubChem CID 10885073) has the molecular formula C28H34O2SSi and a molecular weight of 462.73 g/mol. Its IUPAC name is (E,3S)-1-[methyl(diphenyl)silyl]-2-[(S)-(4-methylphenyl)sulfinyl]oct-1-en-3-ol.

Molecular Properties

Compound Name(E,3S)-1-[methyl(diphenyl)silyl]-2-[(S)-(4-methylphenyl)sulfinyl]oct-1-en-3-ol
PubChem CID10885073
Molecular FormulaC28H34O2SSi
Molecular Weight462.73 g/mol
Exact Mass462.20
IUPAC Name(E,3S)-1-[methyl(diphenyl)silyl]-2-[(S)-(4-methylphenyl)sulfinyl]oct-1-en-3-ol
SMILESCCCCC[C@H](O)/C(=C\[Si](C)(c1ccccc1)c1ccccc1)[S@@](=O)c1ccc(C)cc1
InChIInChI=1S/C28H34O2SSi/c1-4-5-8-17-27(29)28(31(30)24-20-18-23(2)19-21-24)22-32(3,25-13-9-6-10-14-25)26-15-11-7-12-16-26/h6-7,9-16,18-22,27,29H,4-5,8,17H2,1-3H3/b28-22+/t27-,31-/m0/s1
InChIKeyZJQOTRCOJMOHKN-LHBUQZQKSA-N
XLogP5.36
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.73
LogP ≤ 55.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E,3S)-1-[methyl(diphenyl)silyl]-2-[(S)-(4-methylphenyl)sulfinyl]oct-1-en-3-ol?
The IUPAC name of (E,3S)-1-[methyl(diphenyl)silyl]-2-[(S)-(4-methylphenyl)sulfinyl]oct-1-en-3-ol (CID 10885073) is (E,3S)-1-[methyl(diphenyl)silyl]-2-[(S)-(4-methylphenyl)sulfinyl]oct-1-en-3-ol.
What is the SMILES notation for (E,3S)-1-[methyl(diphenyl)silyl]-2-[(S)-(4-methylphenyl)sulfinyl]oct-1-en-3-ol?
The canonical SMILES for (E,3S)-1-[methyl(diphenyl)silyl]-2-[(S)-(4-methylphenyl)sulfinyl]oct-1-en-3-ol is CCCCC[C@H](O)/C(=C\[Si](C)(c1ccccc1)c1ccccc1)[S@@](=O)c1ccc(C)cc1.
What is the InChIKey of (E,3S)-1-[methyl(diphenyl)silyl]-2-[(S)-(4-methylphenyl)sulfinyl]oct-1-en-3-ol?
The InChIKey is ZJQOTRCOJMOHKN-LHBUQZQKSA-N. The full InChI is InChI=1S/C28H34O2SSi/c1-4-5-8-17-27(29)28(31(30)24-20-18-23(2)19-21-24)22-32(3,25-13-9-6-10-14-25)26-15-11-7-12-16-26/h6-7,9-16,18-22,27,29H,4-5,8,17H2,1-3H3/b28-22+/t27-,31-/m0/s1.
What are the key properties of (E,3S)-1-[methyl(diphenyl)silyl]-2-[(S)-(4-methylphenyl)sulfinyl]oct-1-en-3-ol?
(E,3S)-1-[methyl(diphenyl)silyl]-2-[(S)-(4-methylphenyl)sulfinyl]oct-1-en-3-ol has a molecular weight of 462.73 g/mol, XLogP of 5.36, 10 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E,3S)-1-[methyl(diphenyl)silyl]-2-[(S)-(4-methylphenyl)sulfinyl]oct-1-en-3-ol is sourced from PubChem (CID 10885073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).