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

C16H26O2SSi — CID 11045137

IUPAC(E,3R)-4-methyl-2-[(S)-(4-methylphenyl)sulfinyl]-1-trimethylsilylpent-1-en-3-ol
SMILESCc1ccc([S@](=O)/C(=C/[Si](C)(C)C)[C@H](O)C(C)C)cc1
InChIInChI=1S/C16H26O2SSi/c1-12(2)16(17)15(11-20(4,5)6)19(18)14-9-7-13(3)8-10-14/h7-12,16-17H,1-6H3/b15-11+/t16-,19+/m1/s1
InChIKeyNSBFHMOJNHURSS-RZQYTQJMSA-N
MW310.54 g/mol
LogP3.88
Rot. Bonds5

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

(E,3R)-4-methyl-2-[(S)-(4-methylphenyl)sulfinyl]-1-trimethylsilylpent-1-en-3-ol (PubChem CID 11045137) has the molecular formula C16H26O2SSi and a molecular weight of 310.54 g/mol. Its IUPAC name is (E,3R)-4-methyl-2-[(S)-(4-methylphenyl)sulfinyl]-1-trimethylsilylpent-1-en-3-ol.

Molecular Properties

Compound Name(E,3R)-4-methyl-2-[(S)-(4-methylphenyl)sulfinyl]-1-trimethylsilylpent-1-en-3-ol
PubChem CID11045137
Molecular FormulaC16H26O2SSi
Molecular Weight310.54 g/mol
Exact Mass310.14
IUPAC Name(E,3R)-4-methyl-2-[(S)-(4-methylphenyl)sulfinyl]-1-trimethylsilylpent-1-en-3-ol
SMILESCc1ccc([S@](=O)/C(=C/[Si](C)(C)C)[C@H](O)C(C)C)cc1
InChIInChI=1S/C16H26O2SSi/c1-12(2)16(17)15(11-20(4,5)6)19(18)14-9-7-13(3)8-10-14/h7-12,16-17H,1-6H3/b15-11+/t16-,19+/m1/s1
InChIKeyNSBFHMOJNHURSS-RZQYTQJMSA-N
XLogP3.88
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.54
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-Methyl-3-(4-methylphenyl)sulfonylpropan-1-ol
CID 14640298
(2S)-1-[(R)-(4-methylphenyl)sulfinyl]propan-2-ol
CID 11030797
(E)-6-methyl-4-(4-methylphenyl)sulfonylhept-3-ene-2,5-diol
CID 14296286
(E)-2,5-dimethyl-3-(4-methylphenyl)sulfonylhex-2-ene-1,4-diol
CID 14296290
3-[(S)-(4-methylphenyl)sulfinyl]but-3-en-2-ol
CID 10104555
(E,2S)-4-(4-methylphenyl)sulfonyl-4-methylsulfanylbut-3-en-2-ol
CID 10378560
tert-butyl-dimethyl-[(2S)-1-[(S)-(4-methylphenyl)sulfinyl]propan-2-yl]oxysilane
CID 10380832
2-Butanol, 3-methyl-1-[(R)-(4-methylphenyl)sulfinyl]-, (2S)-
CID 10933197
(2S)-3-[(S)-(4-methylphenyl)sulfinyl]but-3-en-2-ol
CID 11009200
(3R)-2-(4-methylphenyl)sulfanylpent-1-en-3-ol
CID 11052862
1-(4-Methylphenyl)sulfonylpentan-3-ol
CID 11128481
Tert-butyl-dimethyl-[1-(4-methylphenyl)sulfanylpropan-2-yloxy]silane
CID 12061429

Frequently Asked Questions

What is the IUPAC name of (E,3R)-4-methyl-2-[(S)-(4-methylphenyl)sulfinyl]-1-trimethylsilylpent-1-en-3-ol?
The IUPAC name of (E,3R)-4-methyl-2-[(S)-(4-methylphenyl)sulfinyl]-1-trimethylsilylpent-1-en-3-ol (CID 11045137) is (E,3R)-4-methyl-2-[(S)-(4-methylphenyl)sulfinyl]-1-trimethylsilylpent-1-en-3-ol.
What is the SMILES notation for (E,3R)-4-methyl-2-[(S)-(4-methylphenyl)sulfinyl]-1-trimethylsilylpent-1-en-3-ol?
The canonical SMILES for (E,3R)-4-methyl-2-[(S)-(4-methylphenyl)sulfinyl]-1-trimethylsilylpent-1-en-3-ol is Cc1ccc([S@](=O)/C(=C/[Si](C)(C)C)[C@H](O)C(C)C)cc1.
What is the InChIKey of (E,3R)-4-methyl-2-[(S)-(4-methylphenyl)sulfinyl]-1-trimethylsilylpent-1-en-3-ol?
The InChIKey is NSBFHMOJNHURSS-RZQYTQJMSA-N. The full InChI is InChI=1S/C16H26O2SSi/c1-12(2)16(17)15(11-20(4,5)6)19(18)14-9-7-13(3)8-10-14/h7-12,16-17H,1-6H3/b15-11+/t16-,19+/m1/s1.
What are the key properties of (E,3R)-4-methyl-2-[(S)-(4-methylphenyl)sulfinyl]-1-trimethylsilylpent-1-en-3-ol?
(E,3R)-4-methyl-2-[(S)-(4-methylphenyl)sulfinyl]-1-trimethylsilylpent-1-en-3-ol has a molecular weight of 310.54 g/mol, XLogP of 3.88, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E,3R)-4-methyl-2-[(S)-(4-methylphenyl)sulfinyl]-1-trimethylsilylpent-1-en-3-ol is sourced from PubChem (CID 11045137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).