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

C18H28O2SSi — CID 10193458

IUPACtrans-(3S,4S)-3-[tert-butyl(dimethyl)silyl]oxy-4-(4-methylphenyl)sulfanylcyclopentan-1-one
SMILESCc1ccc(S[C@H]2CC(=O)C[C@@H]2O[Si](C)(C)C(C)(C)C)cc1
InChIInChI=1S/C18H28O2SSi/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/t16-,17-/m0/s1
InChIKeyUCSWDIQIIKSIIH-IRXDYDNUSA-N
MW336.57 g/mol
LogP5.21
Rot. Bonds4

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

trans-(3S,4S)-3-[tert-butyl(dimethyl)silyl]oxy-4-(4-methylphenyl)sulfanylcyclopentan-1-one (PubChem CID 10193458) has the molecular formula C18H28O2SSi and a molecular weight of 336.57 g/mol. Its IUPAC name is trans-(3S,4S)-3-[tert-butyl(dimethyl)silyl]oxy-4-(4-methylphenyl)sulfanylcyclopentan-1-one.

Molecular Properties

Compound Nametrans-(3S,4S)-3-[tert-butyl(dimethyl)silyl]oxy-4-(4-methylphenyl)sulfanylcyclopentan-1-one
PubChem CID10193458
Molecular FormulaC18H28O2SSi
Molecular Weight336.57 g/mol
Exact Mass336.16
IUPAC Nametrans-(3S,4S)-3-[tert-butyl(dimethyl)silyl]oxy-4-(4-methylphenyl)sulfanylcyclopentan-1-one
SMILESCc1ccc(S[C@H]2CC(=O)C[C@@H]2O[Si](C)(C)C(C)(C)C)cc1
InChIInChI=1S/C18H28O2SSi/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/t16-,17-/m0/s1
InChIKeyUCSWDIQIIKSIIH-IRXDYDNUSA-N
XLogP5.21
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500336.57
LogP ≤ 55.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of trans-(3S,4S)-3-[tert-butyl(dimethyl)silyl]oxy-4-(4-methylphenyl)sulfanylcyclopentan-1-one?
The IUPAC name of trans-(3S,4S)-3-[tert-butyl(dimethyl)silyl]oxy-4-(4-methylphenyl)sulfanylcyclopentan-1-one (CID 10193458) is trans-(3S,4S)-3-[tert-butyl(dimethyl)silyl]oxy-4-(4-methylphenyl)sulfanylcyclopentan-1-one.
What is the SMILES notation for trans-(3S,4S)-3-[tert-butyl(dimethyl)silyl]oxy-4-(4-methylphenyl)sulfanylcyclopentan-1-one?
The canonical SMILES for trans-(3S,4S)-3-[tert-butyl(dimethyl)silyl]oxy-4-(4-methylphenyl)sulfanylcyclopentan-1-one is Cc1ccc(S[C@H]2CC(=O)C[C@@H]2O[Si](C)(C)C(C)(C)C)cc1.
What is the InChIKey of trans-(3S,4S)-3-[tert-butyl(dimethyl)silyl]oxy-4-(4-methylphenyl)sulfanylcyclopentan-1-one?
The InChIKey is UCSWDIQIIKSIIH-IRXDYDNUSA-N. The full InChI is InChI=1S/C18H28O2SSi/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/t16-,17-/m0/s1.
What are the key properties of trans-(3S,4S)-3-[tert-butyl(dimethyl)silyl]oxy-4-(4-methylphenyl)sulfanylcyclopentan-1-one?
trans-(3S,4S)-3-[tert-butyl(dimethyl)silyl]oxy-4-(4-methylphenyl)sulfanylcyclopentan-1-one has a molecular weight of 336.57 g/mol, XLogP of 5.21, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(3S,4S)-3-[tert-butyl(dimethyl)silyl]oxy-4-(4-methylphenyl)sulfanylcyclopentan-1-one is sourced from PubChem (CID 10193458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).