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

C17H25FO2SSi — CID 10308806

IUPACtrans-(3S,4S)-3-[tert-butyl(dimethyl)silyl]oxy-4-(4-fluorophenyl)sulfanylcyclopentan-1-one
SMILESCC(C)(C)[Si](C)(C)O[C@H]1CC(=O)C[C@@H]1Sc1ccc(F)cc1
InChIInChI=1S/C17H25FO2SSi/c1-17(2,3)22(4,5)20-15-10-13(19)11-16(15)21-14-8-6-12(18)7-9-14/h6-9,15-16H,10-11H2,1-5H3/t15-,16-/m0/s1
InChIKeyBUWPWESRDMSUSD-HOTGVXAUSA-N
MW340.54 g/mol
LogP5.04
Rot. Bonds4

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

trans-(3S,4S)-3-[tert-butyl(dimethyl)silyl]oxy-4-(4-fluorophenyl)sulfanylcyclopentan-1-one (PubChem CID 10308806) has the molecular formula C17H25FO2SSi and a molecular weight of 340.54 g/mol. Its IUPAC name is trans-(3S,4S)-3-[tert-butyl(dimethyl)silyl]oxy-4-(4-fluorophenyl)sulfanylcyclopentan-1-one.

Molecular Properties

Compound Nametrans-(3S,4S)-3-[tert-butyl(dimethyl)silyl]oxy-4-(4-fluorophenyl)sulfanylcyclopentan-1-one
PubChem CID10308806
Molecular FormulaC17H25FO2SSi
Molecular Weight340.54 g/mol
Exact Mass340.13
IUPAC Nametrans-(3S,4S)-3-[tert-butyl(dimethyl)silyl]oxy-4-(4-fluorophenyl)sulfanylcyclopentan-1-one
SMILESCC(C)(C)[Si](C)(C)O[C@H]1CC(=O)C[C@@H]1Sc1ccc(F)cc1
InChIInChI=1S/C17H25FO2SSi/c1-17(2,3)22(4,5)20-15-10-13(19)11-16(15)21-14-8-6-12(18)7-9-14/h6-9,15-16H,10-11H2,1-5H3/t15-,16-/m0/s1
InChIKeyBUWPWESRDMSUSD-HOTGVXAUSA-N
XLogP5.04
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500340.54
LogP ≤ 55.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of trans-(3S,4S)-3-[tert-butyl(dimethyl)silyl]oxy-4-(4-fluorophenyl)sulfanylcyclopentan-1-one?
The IUPAC name of trans-(3S,4S)-3-[tert-butyl(dimethyl)silyl]oxy-4-(4-fluorophenyl)sulfanylcyclopentan-1-one (CID 10308806) is trans-(3S,4S)-3-[tert-butyl(dimethyl)silyl]oxy-4-(4-fluorophenyl)sulfanylcyclopentan-1-one.
What is the SMILES notation for trans-(3S,4S)-3-[tert-butyl(dimethyl)silyl]oxy-4-(4-fluorophenyl)sulfanylcyclopentan-1-one?
The canonical SMILES for trans-(3S,4S)-3-[tert-butyl(dimethyl)silyl]oxy-4-(4-fluorophenyl)sulfanylcyclopentan-1-one is CC(C)(C)[Si](C)(C)O[C@H]1CC(=O)C[C@@H]1Sc1ccc(F)cc1.
What is the InChIKey of trans-(3S,4S)-3-[tert-butyl(dimethyl)silyl]oxy-4-(4-fluorophenyl)sulfanylcyclopentan-1-one?
The InChIKey is BUWPWESRDMSUSD-HOTGVXAUSA-N. The full InChI is InChI=1S/C17H25FO2SSi/c1-17(2,3)22(4,5)20-15-10-13(19)11-16(15)21-14-8-6-12(18)7-9-14/h6-9,15-16H,10-11H2,1-5H3/t15-,16-/m0/s1.
What are the key properties of trans-(3S,4S)-3-[tert-butyl(dimethyl)silyl]oxy-4-(4-fluorophenyl)sulfanylcyclopentan-1-one?
trans-(3S,4S)-3-[tert-butyl(dimethyl)silyl]oxy-4-(4-fluorophenyl)sulfanylcyclopentan-1-one has a molecular weight of 340.54 g/mol, XLogP of 5.04, 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-fluorophenyl)sulfanylcyclopentan-1-one is sourced from PubChem (CID 10308806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).