(2S)-2-[tert-butyl(dimethyl)silyl]oxy-1-(4-methylphenyl)sulfinylhex-5-en-3-one

C19H30O3SSi — CID 102330504

IUPAC(2S)-2-[tert-butyl(dimethyl)silyl]oxy-1-(4-methylphenyl)sulfinylhex-5-en-3-one
SMILESC=CCC(=O)[C@@H](CS(=O)c1ccc(C)cc1)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C19H30O3SSi/c1-8-9-17(20)18(22-24(6,7)19(3,4)5)14-23(21)16-12-10-15(2)11-13-16/h8,10-13,18H,1,9,14H2,2-7H3/t18-,23?/m1/s1
InChIKeyPGQCDSHIBJDEML-FKSKYRLFSA-N
MW366.60 g/mol
LogP4.64
Rot. Bonds8

About (2S)-2-[tert-butyl(dimethyl)silyl]oxy-1-(4-methylphenyl)sulfinylhex-5-en-3-one

(2S)-2-[tert-butyl(dimethyl)silyl]oxy-1-(4-methylphenyl)sulfinylhex-5-en-3-one (PubChem CID 102330504) has the molecular formula C19H30O3SSi and a molecular weight of 366.60 g/mol. Its IUPAC name is (2S)-2-[tert-butyl(dimethyl)silyl]oxy-1-(4-methylphenyl)sulfinylhex-5-en-3-one.

Molecular Properties

Compound Name(2S)-2-[tert-butyl(dimethyl)silyl]oxy-1-(4-methylphenyl)sulfinylhex-5-en-3-one
PubChem CID102330504
Molecular FormulaC19H30O3SSi
Molecular Weight366.60 g/mol
Exact Mass366.17
IUPAC Name(2S)-2-[tert-butyl(dimethyl)silyl]oxy-1-(4-methylphenyl)sulfinylhex-5-en-3-one
SMILESC=CCC(=O)[C@@H](CS(=O)c1ccc(C)cc1)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C19H30O3SSi/c1-8-9-17(20)18(22-24(6,7)19(3,4)5)14-23(21)16-12-10-15(2)11-13-16/h8,10-13,18H,1,9,14H2,2-7H3/t18-,23?/m1/s1
InChIKeyPGQCDSHIBJDEML-FKSKYRLFSA-N
XLogP4.64
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.60
LogP ≤ 54.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(E,5R)-5-[tert-butyl(dimethyl)silyl]oxy-2-methyl-6-(4-methylphenyl)sulfinylhex-3-en-2-ol
CID 134930775
(2R,6S)-6-[tert-butyl(dimethyl)silyl]oxy-1-[(R)-(4-methylphenyl)sulfinyl]heptan-2-ol
CID 11728725
(1R,2R,3S)-2-bromo-3-[tert-butyl(dimethyl)silyl]oxy-4-[(S)-(4-methylphenyl)sulfinyl]-1-phenylbutan-1-ol
CID 11352483
tert-butyl-dimethyl-[(Z)-2-methyl-3-[(R)-(4-methylphenyl)sulfinyl]prop-2-enoxy]silane
CID 24881766
[(1R,2R,3S)-2-bromo-3-[tert-butyl(dimethyl)silyl]oxy-4-[(S)-(4-methylphenyl)sulfinyl]-1-phenylbutyl] N-methylcarbamate
CID 11341897
tert-butyl-[[(1R,2R,4S,5R)-4-ethenyl-5-[(S)-(4-methylphenyl)sulfinyl]-3,6-dioxabicyclo[3.1.0]hexan-2-yl]methoxy]-dimethylsilane
CID 11703906
(2R)-1-[(R)-(4-methylphenyl)sulfinyl]but-3-en-2-amine;hydrochloride
CID 44633422
(2R)-1-[(R)-(4-methylphenyl)sulfinyl]propan-2-ol
CID 10932431
tert-butyl-dimethyl-[(3Z)-3-[(4-methylphenyl)sulfinylmethylidene]pentoxy]silane
CID 101158709
tert-butyl-[2-(4-methylphenyl)sulfinyl-1-phenylethoxy]-diphenylsilane
CID 134878629
tert-butyl-[(E)-4-iodo-4-[(S)-(4-methylphenyl)sulfinyl]but-3-enoxy]-dimethylsilane
CID 25139104
[(E)-3,4-bis[(4-methylphenyl)sulfinyl]but-3-enoxy]-tert-butyl-dimethylsilane
CID 12066078

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[tert-butyl(dimethyl)silyl]oxy-1-(4-methylphenyl)sulfinylhex-5-en-3-one?
The IUPAC name of (2S)-2-[tert-butyl(dimethyl)silyl]oxy-1-(4-methylphenyl)sulfinylhex-5-en-3-one (CID 102330504) is (2S)-2-[tert-butyl(dimethyl)silyl]oxy-1-(4-methylphenyl)sulfinylhex-5-en-3-one.
What is the SMILES notation for (2S)-2-[tert-butyl(dimethyl)silyl]oxy-1-(4-methylphenyl)sulfinylhex-5-en-3-one?
The canonical SMILES for (2S)-2-[tert-butyl(dimethyl)silyl]oxy-1-(4-methylphenyl)sulfinylhex-5-en-3-one is C=CCC(=O)[C@@H](CS(=O)c1ccc(C)cc1)O[Si](C)(C)C(C)(C)C.
What is the InChIKey of (2S)-2-[tert-butyl(dimethyl)silyl]oxy-1-(4-methylphenyl)sulfinylhex-5-en-3-one?
The InChIKey is PGQCDSHIBJDEML-FKSKYRLFSA-N. The full InChI is InChI=1S/C19H30O3SSi/c1-8-9-17(20)18(22-24(6,7)19(3,4)5)14-23(21)16-12-10-15(2)11-13-16/h8,10-13,18H,1,9,14H2,2-7H3/t18-,23?/m1/s1.
What are the key properties of (2S)-2-[tert-butyl(dimethyl)silyl]oxy-1-(4-methylphenyl)sulfinylhex-5-en-3-one?
(2S)-2-[tert-butyl(dimethyl)silyl]oxy-1-(4-methylphenyl)sulfinylhex-5-en-3-one has a molecular weight of 366.60 g/mol, XLogP of 4.64, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[tert-butyl(dimethyl)silyl]oxy-1-(4-methylphenyl)sulfinylhex-5-en-3-one is sourced from PubChem (CID 102330504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).