trans-(3S,5S)-3-(4-methylphenyl)sulfanyl-5-trimethylsilylcyclohexan-1-one

C16H24OSSi — CID 14001318

IUPACtrans-(3S,5S)-3-(4-methylphenyl)sulfanyl-5-trimethylsilylcyclohexan-1-one
SMILESCc1ccc(S[C@H]2CC(=O)C[C@H]([Si](C)(C)C)C2)cc1
InChIInChI=1S/C16H24OSSi/c1-12-5-7-14(8-6-12)18-15-9-13(17)10-16(11-15)19(2,3)4/h5-8,15-16H,9-11H2,1-4H3/t15-,16-/m0/s1
InChIKeyDBMNNWLCXPBYPJ-HOTGVXAUSA-N
MW292.52 g/mol
LogP4.92
Rot. Bonds3

About trans-(3S,5S)-3-(4-methylphenyl)sulfanyl-5-trimethylsilylcyclohexan-1-one

trans-(3S,5S)-3-(4-methylphenyl)sulfanyl-5-trimethylsilylcyclohexan-1-one (PubChem CID 14001318) has the molecular formula C16H24OSSi and a molecular weight of 292.52 g/mol. Its IUPAC name is trans-(3S,5S)-3-(4-methylphenyl)sulfanyl-5-trimethylsilylcyclohexan-1-one.

Molecular Properties

Compound Nametrans-(3S,5S)-3-(4-methylphenyl)sulfanyl-5-trimethylsilylcyclohexan-1-one
PubChem CID14001318
Molecular FormulaC16H24OSSi
Molecular Weight292.52 g/mol
Exact Mass292.13
IUPAC Nametrans-(3S,5S)-3-(4-methylphenyl)sulfanyl-5-trimethylsilylcyclohexan-1-one
SMILESCc1ccc(S[C@H]2CC(=O)C[C@H]([Si](C)(C)C)C2)cc1
InChIInChI=1S/C16H24OSSi/c1-12-5-7-14(8-6-12)18-15-9-13(17)10-16(11-15)19(2,3)4/h5-8,15-16H,9-11H2,1-4H3/t15-,16-/m0/s1
InChIKeyDBMNNWLCXPBYPJ-HOTGVXAUSA-N
XLogP4.92
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.52
LogP ≤ 54.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-((4-Methylphenyl)sulfonyl)-4-phenyl-2-butanone
CID 3127843
2-(4-Methylphenyl)sulfanyl-1-phenylpropan-1-one
CID 3298824
2-(4-Methylbenzenesulfonyl)cyclohexan-1-one
CID 3333809
(4-Methylphenylthio)acetone
CID 2779874
4-(4-Methylphenyl)sulfanyl-4-phenylbutan-2-one
CID 3127839
4-(p-Tolylthio)butan-2-one
CID 11458233
2-[(4-Methylphenyl)sulfanyl]cyclohexan-1-one
CID 13718922
Cyclohexanone, 2-[(4-methylphenyl)sulfinyl]-
CID 10331683
S-(4-methylphenyl) 2-cyclohexylethanethioate
CID 11010326
2-Methyl-2-(phenylsulfanyl)cyclohexanone
CID 11413370
2-Methyl-6-phenylsulfanylcyclohexan-1-one
CID 12236131
3,3-Dimethyl-1,1-bis[(4-methylphenyl)sulfanyl]butan-2-one
CID 12469947

Frequently Asked Questions

What is the IUPAC name of trans-(3S,5S)-3-(4-methylphenyl)sulfanyl-5-trimethylsilylcyclohexan-1-one?
The IUPAC name of trans-(3S,5S)-3-(4-methylphenyl)sulfanyl-5-trimethylsilylcyclohexan-1-one (CID 14001318) is trans-(3S,5S)-3-(4-methylphenyl)sulfanyl-5-trimethylsilylcyclohexan-1-one.
What is the SMILES notation for trans-(3S,5S)-3-(4-methylphenyl)sulfanyl-5-trimethylsilylcyclohexan-1-one?
The canonical SMILES for trans-(3S,5S)-3-(4-methylphenyl)sulfanyl-5-trimethylsilylcyclohexan-1-one is Cc1ccc(S[C@H]2CC(=O)C[C@H]([Si](C)(C)C)C2)cc1.
What is the InChIKey of trans-(3S,5S)-3-(4-methylphenyl)sulfanyl-5-trimethylsilylcyclohexan-1-one?
The InChIKey is DBMNNWLCXPBYPJ-HOTGVXAUSA-N. The full InChI is InChI=1S/C16H24OSSi/c1-12-5-7-14(8-6-12)18-15-9-13(17)10-16(11-15)19(2,3)4/h5-8,15-16H,9-11H2,1-4H3/t15-,16-/m0/s1.
What are the key properties of trans-(3S,5S)-3-(4-methylphenyl)sulfanyl-5-trimethylsilylcyclohexan-1-one?
trans-(3S,5S)-3-(4-methylphenyl)sulfanyl-5-trimethylsilylcyclohexan-1-one has a molecular weight of 292.52 g/mol, XLogP of 4.92, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(3S,5S)-3-(4-methylphenyl)sulfanyl-5-trimethylsilylcyclohexan-1-one is sourced from PubChem (CID 14001318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).