trans-(3S,4S)-3-[bis(phenylsulfanyl)methyl]-4-[2,3-dimethylbutan-2-yl(dimethyl)silyl]oxycyclopentan-1-one

C26H36O2S2Si — CID 10939654

IUPACtrans-(3S,4S)-3-[bis(phenylsulfanyl)methyl]-4-[2,3-dimethylbutan-2-yl(dimethyl)silyl]oxycyclopentan-1-one
SMILESCC(C)C(C)(C)[Si](C)(C)O[C@H]1CC(=O)C[C@@H]1C(Sc1ccccc1)Sc1ccccc1
InChIInChI=1S/C26H36O2S2Si/c1-19(2)26(3,4)31(5,6)28-24-18-20(27)17-23(24)25(29-21-13-9-7-10-14-21)30-22-15-11-8-12-16-22/h7-16,19,23-25H,17-18H2,1-6H3/t23-,24-/m0/s1
InChIKeyIGFMTZBLMZUXRW-ZEQRLZLVSA-N
MW472.79 g/mol
LogP7.90
Rot. Bonds9

About trans-(3S,4S)-3-[bis(phenylsulfanyl)methyl]-4-[2,3-dimethylbutan-2-yl(dimethyl)silyl]oxycyclopentan-1-one

trans-(3S,4S)-3-[bis(phenylsulfanyl)methyl]-4-[2,3-dimethylbutan-2-yl(dimethyl)silyl]oxycyclopentan-1-one (PubChem CID 10939654) has the molecular formula C26H36O2S2Si and a molecular weight of 472.79 g/mol. Its IUPAC name is trans-(3S,4S)-3-[bis(phenylsulfanyl)methyl]-4-[2,3-dimethylbutan-2-yl(dimethyl)silyl]oxycyclopentan-1-one.

Molecular Properties

Compound Nametrans-(3S,4S)-3-[bis(phenylsulfanyl)methyl]-4-[2,3-dimethylbutan-2-yl(dimethyl)silyl]oxycyclopentan-1-one
PubChem CID10939654
Molecular FormulaC26H36O2S2Si
Molecular Weight472.79 g/mol
Exact Mass472.19
IUPAC Nametrans-(3S,4S)-3-[bis(phenylsulfanyl)methyl]-4-[2,3-dimethylbutan-2-yl(dimethyl)silyl]oxycyclopentan-1-one
SMILESCC(C)C(C)(C)[Si](C)(C)O[C@H]1CC(=O)C[C@@H]1C(Sc1ccccc1)Sc1ccccc1
InChIInChI=1S/C26H36O2S2Si/c1-19(2)26(3,4)31(5,6)28-24-18-20(27)17-23(24)25(29-21-13-9-7-10-14-21)30-22-15-11-8-12-16-22/h7-16,19,23-25H,17-18H2,1-6H3/t23-,24-/m0/s1
InChIKeyIGFMTZBLMZUXRW-ZEQRLZLVSA-N
XLogP7.90
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.79
LogP ≤ 57.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

(2R,3S,4S)-2-(benzenesulfonyl)-4-[tert-butyl(dimethyl)silyl]oxy-3-methylcyclopentan-1-one
CID 11068612
trans-(3S,4S)-3-[tert-butyl(dimethyl)silyl]oxy-4-(4-methylphenyl)sulfanylcyclopentan-1-one
CID 10193458
2-methylidene-3-[(E)-1-phenylsulfanyloct-2-enyl]-4-trimethylsilyloxycyclopentan-1-one
CID 20330579
5-[Tert-butyl(dimethyl)silyl]oxy-3,3-bis(phenylsulfanyl)pentan-2-one
CID 59850525
2-Methylidene-3-(1-phenylsulfanyloct-2-enyl)-4-trimethylsilyloxycyclopentan-1-one
CID 70585642
3-[Tert-butyl(dimethyl)silyl]oxy-4-(3-methoxy-1-phenylsulfanylprop-2-enyl)cyclopentan-1-one
CID 85095465
3-[Tert-butyl(dimethyl)silyl]oxy-4-(3-ethoxy-1-phenylsulfanylprop-2-enyl)cyclopentan-1-one
CID 139608747
3-[Tert-butyl(dimethyl)silyl]oxy-4-(3-methoxy-2-methyl-1-phenylsulfanylprop-2-enyl)cyclopentan-1-one
CID 139608786
methane;trans-(3S,4S)-3-[tert-butyl(dimethyl)silyl]oxy-4-(4-methylphenyl)sulfanylcyclopentan-1-one
CID 162057759
trans-(3R,4R)-3-[tert-butyl(dimethyl)silyl]oxy-4-[(E)-3-methoxy-1-phenylsulfanylprop-2-enyl]cyclopentan-1-one
CID 10023453
(2R,3R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-3-[(E)-3-methoxy-1-phenylsulfanylprop-2-enyl]-2-prop-2-enylcyclopentan-1-one
CID 10365540
(2S,3R,4S)-2-(benzenesulfonyl)-4-[tert-butyl(dimethyl)silyl]oxy-3-methylcyclopentan-1-one
CID 101066892

Frequently Asked Questions

What is the IUPAC name of trans-(3S,4S)-3-[bis(phenylsulfanyl)methyl]-4-[2,3-dimethylbutan-2-yl(dimethyl)silyl]oxycyclopentan-1-one?
The IUPAC name of trans-(3S,4S)-3-[bis(phenylsulfanyl)methyl]-4-[2,3-dimethylbutan-2-yl(dimethyl)silyl]oxycyclopentan-1-one (CID 10939654) is trans-(3S,4S)-3-[bis(phenylsulfanyl)methyl]-4-[2,3-dimethylbutan-2-yl(dimethyl)silyl]oxycyclopentan-1-one.
What is the SMILES notation for trans-(3S,4S)-3-[bis(phenylsulfanyl)methyl]-4-[2,3-dimethylbutan-2-yl(dimethyl)silyl]oxycyclopentan-1-one?
The canonical SMILES for trans-(3S,4S)-3-[bis(phenylsulfanyl)methyl]-4-[2,3-dimethylbutan-2-yl(dimethyl)silyl]oxycyclopentan-1-one is CC(C)C(C)(C)[Si](C)(C)O[C@H]1CC(=O)C[C@@H]1C(Sc1ccccc1)Sc1ccccc1.
What is the InChIKey of trans-(3S,4S)-3-[bis(phenylsulfanyl)methyl]-4-[2,3-dimethylbutan-2-yl(dimethyl)silyl]oxycyclopentan-1-one?
The InChIKey is IGFMTZBLMZUXRW-ZEQRLZLVSA-N. The full InChI is InChI=1S/C26H36O2S2Si/c1-19(2)26(3,4)31(5,6)28-24-18-20(27)17-23(24)25(29-21-13-9-7-10-14-21)30-22-15-11-8-12-16-22/h7-16,19,23-25H,17-18H2,1-6H3/t23-,24-/m0/s1.
What are the key properties of trans-(3S,4S)-3-[bis(phenylsulfanyl)methyl]-4-[2,3-dimethylbutan-2-yl(dimethyl)silyl]oxycyclopentan-1-one?
trans-(3S,4S)-3-[bis(phenylsulfanyl)methyl]-4-[2,3-dimethylbutan-2-yl(dimethyl)silyl]oxycyclopentan-1-one has a molecular weight of 472.79 g/mol, XLogP of 7.90, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(3S,4S)-3-[bis(phenylsulfanyl)methyl]-4-[2,3-dimethylbutan-2-yl(dimethyl)silyl]oxycyclopentan-1-one is sourced from PubChem (CID 10939654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).