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

C18H29FO2SSi — CID 158806202

IUPACmethane;trans-(3S,4S)-3-[tert-butyl(dimethyl)silyl]oxy-4-(4-fluorophenyl)sulfanylcyclopentan-1-one
SMILESC.CC(C)(C)[Si](C)(C)O[C@H]1CC(=O)C[C@@H]1Sc1ccc(F)cc1
InChIInChI=1S/C17H25FO2SSi.CH4/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;1H4/t15-,16-;/m0./s1
InChIKeyIUCLBVRCEVZXTF-MOGJOVFKSA-N
MW356.58 g/mol
LogP5.68
Rot. Bonds4

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

methane;trans-(3S,4S)-3-[tert-butyl(dimethyl)silyl]oxy-4-(4-fluorophenyl)sulfanylcyclopentan-1-one (PubChem CID 158806202) has the molecular formula C18H29FO2SSi and a molecular weight of 356.58 g/mol. Its IUPAC name is methane;trans-(3S,4S)-3-[tert-butyl(dimethyl)silyl]oxy-4-(4-fluorophenyl)sulfanylcyclopentan-1-one.

Molecular Properties

Compound Namemethane;trans-(3S,4S)-3-[tert-butyl(dimethyl)silyl]oxy-4-(4-fluorophenyl)sulfanylcyclopentan-1-one
PubChem CID158806202
Molecular FormulaC18H29FO2SSi
Molecular Weight356.58 g/mol
Exact Mass356.16
IUPAC Namemethane;trans-(3S,4S)-3-[tert-butyl(dimethyl)silyl]oxy-4-(4-fluorophenyl)sulfanylcyclopentan-1-one
SMILESC.CC(C)(C)[Si](C)(C)O[C@H]1CC(=O)C[C@@H]1Sc1ccc(F)cc1
InChIInChI=1S/C17H25FO2SSi.CH4/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;1H4/t15-,16-;/m0./s1
InChIKeyIUCLBVRCEVZXTF-MOGJOVFKSA-N
XLogP5.68
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500356.58
LogP ≤ 55.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

trans-(3S,4S)-3-[tert-butyl(dimethyl)silyl]oxy-4-(4-fluorophenyl)sulfanylcyclopentan-1-one
CID 10308806
6-(3-Fluorophenyl)sulfanyl-4-methoxyhexan-2-one
CID 23531604
6-(4-Fluorophenyl)sulfanyl-4-methoxyhexan-2-one
CID 23531607
methyl (4R)-4-[tert-butyl(dimethyl)silyl]oxy-5,5-difluoro-2-phenylsulfanylpentanoate
CID 101549516
(Z)-4-[tert-butyl(dimethyl)silyl]oxy-6-phenylsulfanylhex-4-en-2-one
CID 10980619
(E)-4-[tert-butyl(dimethyl)silyl]oxy-6-phenylsulfanylhex-4-en-2-one
CID 101178874
(4R,6S)-4-[tert-butyl(dimethyl)silyl]oxy-6-phenylsulfanylcyclohex-2-en-1-one
CID 102181040
trans-(3S,4S)-3-[tert-butyl(dimethyl)silyl]oxy-4-(4-methylphenyl)sulfanylcyclopentan-1-one
CID 10193458
S-phenyl 3-[tert-butyl(dimethyl)silyl]oxybutanethioate
CID 13712782
trans-(3R,4R)-3-benzylsulfanyl-4-[tert-butyl(dimethyl)silyl]oxycyclopentan-1-one
CID 58752457
6-(4-Fluorophenyl)sulfanyl-4-methoxyhexan-2-one;methane
CID 157680239
6-(4-Fluorophenyl)sulfanyl-4-methoxyhexan-2-one;methane
CID 160309996

Frequently Asked Questions

What is the IUPAC name of methane;trans-(3S,4S)-3-[tert-butyl(dimethyl)silyl]oxy-4-(4-fluorophenyl)sulfanylcyclopentan-1-one?
The IUPAC name of methane;trans-(3S,4S)-3-[tert-butyl(dimethyl)silyl]oxy-4-(4-fluorophenyl)sulfanylcyclopentan-1-one (CID 158806202) is methane;trans-(3S,4S)-3-[tert-butyl(dimethyl)silyl]oxy-4-(4-fluorophenyl)sulfanylcyclopentan-1-one.
What is the SMILES notation for methane;trans-(3S,4S)-3-[tert-butyl(dimethyl)silyl]oxy-4-(4-fluorophenyl)sulfanylcyclopentan-1-one?
The canonical SMILES for methane;trans-(3S,4S)-3-[tert-butyl(dimethyl)silyl]oxy-4-(4-fluorophenyl)sulfanylcyclopentan-1-one is C.CC(C)(C)[Si](C)(C)O[C@H]1CC(=O)C[C@@H]1Sc1ccc(F)cc1.
What is the InChIKey of methane;trans-(3S,4S)-3-[tert-butyl(dimethyl)silyl]oxy-4-(4-fluorophenyl)sulfanylcyclopentan-1-one?
The InChIKey is IUCLBVRCEVZXTF-MOGJOVFKSA-N. The full InChI is InChI=1S/C17H25FO2SSi.CH4/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;1H4/t15-,16-;/m0./s1.
What are the key properties of methane;trans-(3S,4S)-3-[tert-butyl(dimethyl)silyl]oxy-4-(4-fluorophenyl)sulfanylcyclopentan-1-one?
methane;trans-(3S,4S)-3-[tert-butyl(dimethyl)silyl]oxy-4-(4-fluorophenyl)sulfanylcyclopentan-1-one has a molecular weight of 356.58 g/mol, XLogP of 5.68, 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-fluorophenyl)sulfanylcyclopentan-1-one is sourced from PubChem (CID 158806202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).