(3S)-3-[tert-butyl(diphenyl)silyl]oxy-1,1-bis[(4-methylphenyl)sulfanyl]butan-2-one

C34H38O2S2Si — CID 14188350

IUPAC(3S)-3-[tert-butyl(diphenyl)silyl]oxy-1,1-bis[(4-methylphenyl)sulfanyl]butan-2-one
SMILESCc1ccc(SC(Sc2ccc(C)cc2)C(=O)[C@H](C)O[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)cc1
InChIInChI=1S/C34H38O2S2Si/c1-25-17-21-28(22-18-25)37-33(38-29-23-19-26(2)20-24-29)32(35)27(3)36-39(34(4,5)6,30-13-9-7-10-14-30)31-15-11-8-12-16-31/h7-24,27,33H,1-6H3/t27-/m0/s1
InChIKeyZEESMNPPLGQJPH-MHZLTWQESA-N
MW570.90 g/mol
LogP8.05
Rot. Bonds10

About (3S)-3-[tert-butyl(diphenyl)silyl]oxy-1,1-bis[(4-methylphenyl)sulfanyl]butan-2-one

(3S)-3-[tert-butyl(diphenyl)silyl]oxy-1,1-bis[(4-methylphenyl)sulfanyl]butan-2-one (PubChem CID 14188350) has the molecular formula C34H38O2S2Si and a molecular weight of 570.90 g/mol. Its IUPAC name is (3S)-3-[tert-butyl(diphenyl)silyl]oxy-1,1-bis[(4-methylphenyl)sulfanyl]butan-2-one.

Molecular Properties

Compound Name(3S)-3-[tert-butyl(diphenyl)silyl]oxy-1,1-bis[(4-methylphenyl)sulfanyl]butan-2-one
PubChem CID14188350
Molecular FormulaC34H38O2S2Si
Molecular Weight570.90 g/mol
Exact Mass570.21
IUPAC Name(3S)-3-[tert-butyl(diphenyl)silyl]oxy-1,1-bis[(4-methylphenyl)sulfanyl]butan-2-one
SMILESCc1ccc(SC(Sc2ccc(C)cc2)C(=O)[C@H](C)O[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)cc1
InChIInChI=1S/C34H38O2S2Si/c1-25-17-21-28(22-18-25)37-33(38-29-23-19-26(2)20-24-29)32(35)27(3)36-39(34(4,5)6,30-13-9-7-10-14-30)31-15-11-8-12-16-31/h7-24,27,33H,1-6H3/t27-/m0/s1
InChIKeyZEESMNPPLGQJPH-MHZLTWQESA-N
XLogP8.05
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500570.90
LogP ≤ 58.05
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'}

Analyze (3S)-3-[tert-butyl(diphenyl)silyl]oxy-1,1-bis[(4-methylphenyl)sulfanyl]butan-2-one with MolForge

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Launch Full Analysis

Related Compounds

1-[tert-butyl(diphenyl)silyl]oxy-3-[(S)-(4-methylphenyl)sulfinyl](214C)propan-2-one
CID 10503828
1-[tert-butyl(diphenyl)silyl]oxy-3-[(R)-(4-methylphenyl)sulfinyl]propan-2-one
CID 10527573
1-[tert-butyl(diphenyl)silyl]oxy-3-[(S)-(4-methylphenyl)sulfinyl]propan-2-one
CID 10623454
tert-butyl-[(E)-4-deuterio-3,4-bis[(4-methylphenyl)sulfinyl]but-3-enoxy]-diphenylsilane
CID 11124779
[(E)-3,4-bis[(4-methylphenyl)sulfinyl]but-3-enoxy]-tert-butyl-diphenylsilane
CID 11966388
5-[tert-butyl(diphenyl)silyl]oxy-1-[(R)-(4-methylphenyl)sulfinyl]pentan-2-one
CID 71492716
5-[Tert-butyl(diphenyl)silyl]oxy-1-(4-methylphenyl)sulfinylpentan-2-one
CID 77992634
tert-butyl-[(Z,4S)-4-[tert-butyl(diphenyl)silyl]oxy-3-methyl-5-(4-methylphenyl)sulfinylpent-2-enoxy]-diphenylsilane
CID 101461759
tert-butyl-[(Z,4R)-4-[tert-butyl(diphenyl)silyl]oxy-3-methyl-5-(4-methylphenyl)sulfinylpent-2-enoxy]-diphenylsilane
CID 101461760
[[(2S)-2-[tert-butyl(diphenyl)silyl]oxybut-3-enyl]-phenylsulfonio]-(4-methylphenyl)sulfonylazanide
CID 177397187

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[tert-butyl(diphenyl)silyl]oxy-1,1-bis[(4-methylphenyl)sulfanyl]butan-2-one?
The IUPAC name of (3S)-3-[tert-butyl(diphenyl)silyl]oxy-1,1-bis[(4-methylphenyl)sulfanyl]butan-2-one (CID 14188350) is (3S)-3-[tert-butyl(diphenyl)silyl]oxy-1,1-bis[(4-methylphenyl)sulfanyl]butan-2-one.
What is the SMILES notation for (3S)-3-[tert-butyl(diphenyl)silyl]oxy-1,1-bis[(4-methylphenyl)sulfanyl]butan-2-one?
The canonical SMILES for (3S)-3-[tert-butyl(diphenyl)silyl]oxy-1,1-bis[(4-methylphenyl)sulfanyl]butan-2-one is Cc1ccc(SC(Sc2ccc(C)cc2)C(=O)[C@H](C)O[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)cc1.
What is the InChIKey of (3S)-3-[tert-butyl(diphenyl)silyl]oxy-1,1-bis[(4-methylphenyl)sulfanyl]butan-2-one?
The InChIKey is ZEESMNPPLGQJPH-MHZLTWQESA-N. The full InChI is InChI=1S/C34H38O2S2Si/c1-25-17-21-28(22-18-25)37-33(38-29-23-19-26(2)20-24-29)32(35)27(3)36-39(34(4,5)6,30-13-9-7-10-14-30)31-15-11-8-12-16-31/h7-24,27,33H,1-6H3/t27-/m0/s1.
What are the key properties of (3S)-3-[tert-butyl(diphenyl)silyl]oxy-1,1-bis[(4-methylphenyl)sulfanyl]butan-2-one?
(3S)-3-[tert-butyl(diphenyl)silyl]oxy-1,1-bis[(4-methylphenyl)sulfanyl]butan-2-one has a molecular weight of 570.90 g/mol, XLogP of 8.05, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[tert-butyl(diphenyl)silyl]oxy-1,1-bis[(4-methylphenyl)sulfanyl]butan-2-one is sourced from PubChem (CID 14188350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).