(E,3S)-4,4-dimethyl-2-(4-methylphenyl)sulfinyl-1-triphenylsilylpent-1-en-3-ol

C32H34O2SSi — CID 23245910

IUPAC(E,3S)-4,4-dimethyl-2-(4-methylphenyl)sulfinyl-1-triphenylsilylpent-1-en-3-ol
SMILESCc1ccc(S(=O)/C(=C/[Si](c2ccccc2)(c2ccccc2)c2ccccc2)[C@@H](O)C(C)(C)C)cc1
InChIInChI=1S/C32H34O2SSi/c1-25-20-22-26(23-21-25)35(34)30(31(33)32(2,3)4)24-36(27-14-8-5-9-15-27,28-16-10-6-11-17-28)29-18-12-7-13-19-29/h5-24,31,33H,1-4H3/b30-24+/t31-,35?/m1/s1
InChIKeyCLTXTUJEZWFCGB-SQFDJQBRSA-N
MW510.78 g/mol
LogP5.10
Rot. Bonds7

About (E,3S)-4,4-dimethyl-2-(4-methylphenyl)sulfinyl-1-triphenylsilylpent-1-en-3-ol

(E,3S)-4,4-dimethyl-2-(4-methylphenyl)sulfinyl-1-triphenylsilylpent-1-en-3-ol (PubChem CID 23245910) has the molecular formula C32H34O2SSi and a molecular weight of 510.78 g/mol. Its IUPAC name is (E,3S)-4,4-dimethyl-2-(4-methylphenyl)sulfinyl-1-triphenylsilylpent-1-en-3-ol.

Molecular Properties

Compound Name(E,3S)-4,4-dimethyl-2-(4-methylphenyl)sulfinyl-1-triphenylsilylpent-1-en-3-ol
PubChem CID23245910
Molecular FormulaC32H34O2SSi
Molecular Weight510.78 g/mol
Exact Mass510.20
IUPAC Name(E,3S)-4,4-dimethyl-2-(4-methylphenyl)sulfinyl-1-triphenylsilylpent-1-en-3-ol
SMILESCc1ccc(S(=O)/C(=C/[Si](c2ccccc2)(c2ccccc2)c2ccccc2)[C@@H](O)C(C)(C)C)cc1
InChIInChI=1S/C32H34O2SSi/c1-25-20-22-26(23-21-25)35(34)30(31(33)32(2,3)4)24-36(27-14-8-5-9-15-27,28-16-10-6-11-17-28)29-18-12-7-13-19-29/h5-24,31,33H,1-4H3/b30-24+/t31-,35?/m1/s1
InChIKeyCLTXTUJEZWFCGB-SQFDJQBRSA-N
XLogP5.10
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.78
LogP ≤ 55.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E,3S)-4,4-dimethyl-2-(4-methylphenyl)sulfinyl-1-triphenylsilylpent-1-en-3-ol?
The IUPAC name of (E,3S)-4,4-dimethyl-2-(4-methylphenyl)sulfinyl-1-triphenylsilylpent-1-en-3-ol (CID 23245910) is (E,3S)-4,4-dimethyl-2-(4-methylphenyl)sulfinyl-1-triphenylsilylpent-1-en-3-ol.
What is the SMILES notation for (E,3S)-4,4-dimethyl-2-(4-methylphenyl)sulfinyl-1-triphenylsilylpent-1-en-3-ol?
The canonical SMILES for (E,3S)-4,4-dimethyl-2-(4-methylphenyl)sulfinyl-1-triphenylsilylpent-1-en-3-ol is Cc1ccc(S(=O)/C(=C/[Si](c2ccccc2)(c2ccccc2)c2ccccc2)[C@@H](O)C(C)(C)C)cc1.
What is the InChIKey of (E,3S)-4,4-dimethyl-2-(4-methylphenyl)sulfinyl-1-triphenylsilylpent-1-en-3-ol?
The InChIKey is CLTXTUJEZWFCGB-SQFDJQBRSA-N. The full InChI is InChI=1S/C32H34O2SSi/c1-25-20-22-26(23-21-25)35(34)30(31(33)32(2,3)4)24-36(27-14-8-5-9-15-27,28-16-10-6-11-17-28)29-18-12-7-13-19-29/h5-24,31,33H,1-4H3/b30-24+/t31-,35?/m1/s1.
What are the key properties of (E,3S)-4,4-dimethyl-2-(4-methylphenyl)sulfinyl-1-triphenylsilylpent-1-en-3-ol?
(E,3S)-4,4-dimethyl-2-(4-methylphenyl)sulfinyl-1-triphenylsilylpent-1-en-3-ol has a molecular weight of 510.78 g/mol, XLogP of 5.10, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E,3S)-4,4-dimethyl-2-(4-methylphenyl)sulfinyl-1-triphenylsilylpent-1-en-3-ol is sourced from PubChem (CID 23245910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).