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

C16H26O2SSi — CID 23245902

IUPAC(E,3S)-4-methyl-2-(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?/m0/s1
InChIKeyNSBFHMOJNHURSS-IZBXZRPESA-N
MW310.54 g/mol
LogP3.88
Rot. Bonds5

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

(E,3S)-4-methyl-2-(4-methylphenyl)sulfinyl-1-trimethylsilylpent-1-en-3-ol (PubChem CID 23245902) has the molecular formula C16H26O2SSi and a molecular weight of 310.54 g/mol. Its IUPAC name is (E,3S)-4-methyl-2-(4-methylphenyl)sulfinyl-1-trimethylsilylpent-1-en-3-ol.

Molecular Properties

Compound Name(E,3S)-4-methyl-2-(4-methylphenyl)sulfinyl-1-trimethylsilylpent-1-en-3-ol
PubChem CID23245902
Molecular FormulaC16H26O2SSi
Molecular Weight310.54 g/mol
Exact Mass310.14
IUPAC Name(E,3S)-4-methyl-2-(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?/m0/s1
InChIKeyNSBFHMOJNHURSS-IZBXZRPESA-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

(Z,5S,8R)-8-methyl-7-(4-methylphenyl)sulfinyldodec-6-en-5-ol
CID 102376298
(3S,4E)-4-(4-methylphenyl)sulfinylhepta-4,6-dien-3-ol
CID 177438226
(2E,4S,5E)-5-(4-methylphenyl)sulfinylocta-2,5,7-trien-4-ol
CID 177427173
dimethyl 2-[(Z,2S)-3-[(S)-(4-methylphenyl)sulfinyl]pent-3-en-2-yl]propanedioate
CID 11046026
(E,3S)-4-methyl-1-(4-methylphenyl)sulfinylpent-1-en-3-ol
CID 101075459
(Z,5S,8R)-8-ethyl-7-(4-methylphenyl)sulfinyldodec-6-en-5-ol
CID 102376299
(Z,2S,5R)-3-(4-methylphenyl)sulfinyl-2-phenylnon-3-en-5-ol
CID 102376307
1-methyl-4-[(R)-[(Z,2S)-2-phenylhex-3-en-3-yl]sulfinyl]benzene
CID 10780444
1-methyl-4-[(E,2S)-2-phenylhex-3-en-3-yl]sulfinylbenzene
CID 14815272
(Z,1S)-2-(4-methylphenyl)sulfinyl-1-phenylhept-2-en-1-ol
CID 101210456
1-[(Z)-4,4-dimethoxybut-2-en-2-yl]sulfinyl-4-methylbenzene
CID 23259855
(2R)-1-[(R)-(4-methylphenyl)sulfinyl]propan-2-ol
CID 10932431

Frequently Asked Questions

What is the IUPAC name of (E,3S)-4-methyl-2-(4-methylphenyl)sulfinyl-1-trimethylsilylpent-1-en-3-ol?
The IUPAC name of (E,3S)-4-methyl-2-(4-methylphenyl)sulfinyl-1-trimethylsilylpent-1-en-3-ol (CID 23245902) is (E,3S)-4-methyl-2-(4-methylphenyl)sulfinyl-1-trimethylsilylpent-1-en-3-ol.
What is the SMILES notation for (E,3S)-4-methyl-2-(4-methylphenyl)sulfinyl-1-trimethylsilylpent-1-en-3-ol?
The canonical SMILES for (E,3S)-4-methyl-2-(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,3S)-4-methyl-2-(4-methylphenyl)sulfinyl-1-trimethylsilylpent-1-en-3-ol?
The InChIKey is NSBFHMOJNHURSS-IZBXZRPESA-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?/m0/s1.
What are the key properties of (E,3S)-4-methyl-2-(4-methylphenyl)sulfinyl-1-trimethylsilylpent-1-en-3-ol?
(E,3S)-4-methyl-2-(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,3S)-4-methyl-2-(4-methylphenyl)sulfinyl-1-trimethylsilylpent-1-en-3-ol is sourced from PubChem (CID 23245902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).