(E,3S)-1-benzhydrylsilyl-2-[(R)-(4-methylphenyl)sulfinyl]oct-1-en-3-ol

C28H34O2SSi — CID 151617175

IUPAC(E,3S)-1-benzhydrylsilyl-2-[(R)-(4-methylphenyl)sulfinyl]oct-1-en-3-ol
SMILESCCCCC[C@H](O)/C(=C\[SiH2]C(c1ccccc1)c1ccccc1)[S@](=O)c1ccc(C)cc1
InChIInChI=1S/C28H34O2SSi/c1-3-4-7-16-26(29)27(31(30)25-19-17-22(2)18-20-25)21-32-28(23-12-8-5-9-13-23)24-14-10-6-11-15-24/h5-6,8-15,17-21,26,28-29H,3-4,7,16,32H2,1-2H3/b27-21+/t26-,31+/m0/s1
InChIKeyQNTHSAYVPQCWDJ-HZJGEJFHSA-N
MW462.73 g/mol
LogP5.84
Rot. Bonds11

About (E,3S)-1-benzhydrylsilyl-2-[(R)-(4-methylphenyl)sulfinyl]oct-1-en-3-ol

(E,3S)-1-benzhydrylsilyl-2-[(R)-(4-methylphenyl)sulfinyl]oct-1-en-3-ol (PubChem CID 151617175) has the molecular formula C28H34O2SSi and a molecular weight of 462.73 g/mol. Its IUPAC name is (E,3S)-1-benzhydrylsilyl-2-[(R)-(4-methylphenyl)sulfinyl]oct-1-en-3-ol.

Molecular Properties

Compound Name(E,3S)-1-benzhydrylsilyl-2-[(R)-(4-methylphenyl)sulfinyl]oct-1-en-3-ol
PubChem CID151617175
Molecular FormulaC28H34O2SSi
Molecular Weight462.73 g/mol
Exact Mass462.20
IUPAC Name(E,3S)-1-benzhydrylsilyl-2-[(R)-(4-methylphenyl)sulfinyl]oct-1-en-3-ol
SMILESCCCCC[C@H](O)/C(=C\[SiH2]C(c1ccccc1)c1ccccc1)[S@](=O)c1ccc(C)cc1
InChIInChI=1S/C28H34O2SSi/c1-3-4-7-16-26(29)27(31(30)25-19-17-22(2)18-20-25)21-32-28(23-12-8-5-9-13-23)24-14-10-6-11-15-24/h5-6,8-15,17-21,26,28-29H,3-4,7,16,32H2,1-2H3/b27-21+/t26-,31+/m0/s1
InChIKeyQNTHSAYVPQCWDJ-HZJGEJFHSA-N
XLogP5.84
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.73
LogP ≤ 55.84
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-benzhydrylsilyl-2-[(R)-(4-methylphenyl)sulfinyl]oct-1-en-3-ol?
The IUPAC name of (E,3S)-1-benzhydrylsilyl-2-[(R)-(4-methylphenyl)sulfinyl]oct-1-en-3-ol (CID 151617175) is (E,3S)-1-benzhydrylsilyl-2-[(R)-(4-methylphenyl)sulfinyl]oct-1-en-3-ol.
What is the SMILES notation for (E,3S)-1-benzhydrylsilyl-2-[(R)-(4-methylphenyl)sulfinyl]oct-1-en-3-ol?
The canonical SMILES for (E,3S)-1-benzhydrylsilyl-2-[(R)-(4-methylphenyl)sulfinyl]oct-1-en-3-ol is CCCCC[C@H](O)/C(=C\[SiH2]C(c1ccccc1)c1ccccc1)[S@](=O)c1ccc(C)cc1.
What is the InChIKey of (E,3S)-1-benzhydrylsilyl-2-[(R)-(4-methylphenyl)sulfinyl]oct-1-en-3-ol?
The InChIKey is QNTHSAYVPQCWDJ-HZJGEJFHSA-N. The full InChI is InChI=1S/C28H34O2SSi/c1-3-4-7-16-26(29)27(31(30)25-19-17-22(2)18-20-25)21-32-28(23-12-8-5-9-13-23)24-14-10-6-11-15-24/h5-6,8-15,17-21,26,28-29H,3-4,7,16,32H2,1-2H3/b27-21+/t26-,31+/m0/s1.
What are the key properties of (E,3S)-1-benzhydrylsilyl-2-[(R)-(4-methylphenyl)sulfinyl]oct-1-en-3-ol?
(E,3S)-1-benzhydrylsilyl-2-[(R)-(4-methylphenyl)sulfinyl]oct-1-en-3-ol has a molecular weight of 462.73 g/mol, XLogP of 5.84, 11 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E,3S)-1-benzhydrylsilyl-2-[(R)-(4-methylphenyl)sulfinyl]oct-1-en-3-ol is sourced from PubChem (CID 151617175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).