methane;trans-(3S,4S)-3-[tert-butyl(dimethyl)silyl]oxy-4-(4-methylphenyl)sulfanylcyclopentan-1-one

C19H32O2SSi — CID 162057759

IUPACmethane;trans-(3S,4S)-3-[tert-butyl(dimethyl)silyl]oxy-4-(4-methylphenyl)sulfanylcyclopentan-1-one
SMILESC.Cc1ccc(S[C@H]2CC(=O)C[C@@H]2O[Si](C)(C)C(C)(C)C)cc1
InChIInChI=1S/C18H28O2SSi.CH4/c1-13-7-9-15(10-8-13)21-17-12-14(19)11-16(17)20-22(5,6)18(2,3)4;/h7-10,16-17H,11-12H2,1-6H3;1H4/t16-,17-;/m0./s1
InChIKeyYZKJJUQARJAIGZ-QJHJCNPRSA-N
MW352.62 g/mol
LogP5.85
Rot. Bonds4

About methane;trans-(3S,4S)-3-[tert-butyl(dimethyl)silyl]oxy-4-(4-methylphenyl)sulfanylcyclopentan-1-one

methane;trans-(3S,4S)-3-[tert-butyl(dimethyl)silyl]oxy-4-(4-methylphenyl)sulfanylcyclopentan-1-one (PubChem CID 162057759) has the molecular formula C19H32O2SSi and a molecular weight of 352.62 g/mol. Its IUPAC name is methane;trans-(3S,4S)-3-[tert-butyl(dimethyl)silyl]oxy-4-(4-methylphenyl)sulfanylcyclopentan-1-one.

Molecular Properties

Compound Namemethane;trans-(3S,4S)-3-[tert-butyl(dimethyl)silyl]oxy-4-(4-methylphenyl)sulfanylcyclopentan-1-one
PubChem CID162057759
Molecular FormulaC19H32O2SSi
Molecular Weight352.62 g/mol
Exact Mass352.19
IUPAC Namemethane;trans-(3S,4S)-3-[tert-butyl(dimethyl)silyl]oxy-4-(4-methylphenyl)sulfanylcyclopentan-1-one
SMILESC.Cc1ccc(S[C@H]2CC(=O)C[C@@H]2O[Si](C)(C)C(C)(C)C)cc1
InChIInChI=1S/C18H28O2SSi.CH4/c1-13-7-9-15(10-8-13)21-17-12-14(19)11-16(17)20-22(5,6)18(2,3)4;/h7-10,16-17H,11-12H2,1-6H3;1H4/t16-,17-;/m0./s1
InChIKeyYZKJJUQARJAIGZ-QJHJCNPRSA-N
XLogP5.85
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500352.62
LogP ≤ 55.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze methane;trans-(3S,4S)-3-[tert-butyl(dimethyl)silyl]oxy-4-(4-methylphenyl)sulfanylcyclopentan-1-one with MolForge

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Related Compounds

5-p-Tolylthio-4-methoxypentan-2-one
CID 13353868
trans-(3S,4S)-3-[tert-butyl(dimethyl)silyl]oxy-4-(4-fluorophenyl)sulfanylcyclopentan-1-one
CID 10308806
Methyl 3-[tert-butyl(dimethyl)silyl]oxy-5-[4-(trifluoromethyl)phenyl]sulfanylpentanoate
CID 173604936
(7S)-7-[tert-butyl(dimethyl)silyl]oxy-5-(4-methylphenyl)sulfonyloctan-4-one
CID 10001750
trans-(2S,5S)-2-[(R)-(4-methylphenyl)sulfinyl]-5-[tri(propan-2-yl)silyloxymethyl]cyclopentan-1-one
CID 134971235
trans-(3S,4S)-3-[tert-butyl(dimethyl)silyl]oxy-4-(4-methylphenyl)sulfanylcyclopentan-1-one
CID 10193458
6-[tert-butyl(dimethyl)silyl]oxy-1-[(R)-(4-methylphenyl)sulfinyl]hexan-2-one
CID 11068615
2-methylidene-3-[(E)-1-phenylsulfanyloct-2-enyl]-4-trimethylsilyloxycyclopentan-1-one
CID 20330579
4-Methoxy-6-(4-methylphenyl)sulfanylhexan-2-one
CID 23572360
trans-(3R,4R)-3-benzylsulfanyl-4-[tert-butyl(dimethyl)silyl]oxycyclopentan-1-one
CID 58752457
6-[tert-butyl(dimethyl)silyl]oxy-1-[(S)-(4-methylphenyl)sulfinyl]hexan-2-one
CID 67709024
2-Methylidene-3-(1-phenylsulfanyloct-2-enyl)-4-trimethylsilyloxycyclopentan-1-one
CID 70585642

Frequently Asked Questions

What is the IUPAC name of methane;trans-(3S,4S)-3-[tert-butyl(dimethyl)silyl]oxy-4-(4-methylphenyl)sulfanylcyclopentan-1-one?
The IUPAC name of methane;trans-(3S,4S)-3-[tert-butyl(dimethyl)silyl]oxy-4-(4-methylphenyl)sulfanylcyclopentan-1-one (CID 162057759) is methane;trans-(3S,4S)-3-[tert-butyl(dimethyl)silyl]oxy-4-(4-methylphenyl)sulfanylcyclopentan-1-one.
What is the SMILES notation for methane;trans-(3S,4S)-3-[tert-butyl(dimethyl)silyl]oxy-4-(4-methylphenyl)sulfanylcyclopentan-1-one?
The canonical SMILES for methane;trans-(3S,4S)-3-[tert-butyl(dimethyl)silyl]oxy-4-(4-methylphenyl)sulfanylcyclopentan-1-one is C.Cc1ccc(S[C@H]2CC(=O)C[C@@H]2O[Si](C)(C)C(C)(C)C)cc1.
What is the InChIKey of methane;trans-(3S,4S)-3-[tert-butyl(dimethyl)silyl]oxy-4-(4-methylphenyl)sulfanylcyclopentan-1-one?
The InChIKey is YZKJJUQARJAIGZ-QJHJCNPRSA-N. The full InChI is InChI=1S/C18H28O2SSi.CH4/c1-13-7-9-15(10-8-13)21-17-12-14(19)11-16(17)20-22(5,6)18(2,3)4;/h7-10,16-17H,11-12H2,1-6H3;1H4/t16-,17-;/m0./s1.
What are the key properties of methane;trans-(3S,4S)-3-[tert-butyl(dimethyl)silyl]oxy-4-(4-methylphenyl)sulfanylcyclopentan-1-one?
methane;trans-(3S,4S)-3-[tert-butyl(dimethyl)silyl]oxy-4-(4-methylphenyl)sulfanylcyclopentan-1-one has a molecular weight of 352.62 g/mol, XLogP of 5.85, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methane;trans-(3S,4S)-3-[tert-butyl(dimethyl)silyl]oxy-4-(4-methylphenyl)sulfanylcyclopentan-1-one is sourced from PubChem (CID 162057759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).