cis-(2S,3R)-2-(2-methylprop-2-enyl)-3-[tris(phenylsulfanyl)methyl]cyclohexan-1-one

C29H30OS3 — CID 102268200

IUPACcis-(2S,3R)-2-(2-methylprop-2-enyl)-3-[tris(phenylsulfanyl)methyl]cyclohexan-1-one
SMILESC=C(C)C[C@@H]1C(=O)CCC[C@H]1C(Sc1ccccc1)(Sc1ccccc1)Sc1ccccc1
InChIInChI=1S/C29H30OS3/c1-22(2)21-26-27(19-12-20-28(26)30)29(31-23-13-6-3-7-14-23,32-24-15-8-4-9-16-24)33-25-17-10-5-11-18-25/h3-11,13-18,26-27H,1,12,19-21H2,2H3/t26-,27+/m0/s1
InChIKeyBMKFZBMJGAKGCD-RRPNLBNLSA-N
MW490.76 g/mol
LogP8.97
Rot. Bonds9

About cis-(2S,3R)-2-(2-methylprop-2-enyl)-3-[tris(phenylsulfanyl)methyl]cyclohexan-1-one

cis-(2S,3R)-2-(2-methylprop-2-enyl)-3-[tris(phenylsulfanyl)methyl]cyclohexan-1-one (PubChem CID 102268200) has the molecular formula C29H30OS3 and a molecular weight of 490.76 g/mol. Its IUPAC name is cis-(2S,3R)-2-(2-methylprop-2-enyl)-3-[tris(phenylsulfanyl)methyl]cyclohexan-1-one.

Molecular Properties

Compound Namecis-(2S,3R)-2-(2-methylprop-2-enyl)-3-[tris(phenylsulfanyl)methyl]cyclohexan-1-one
PubChem CID102268200
Molecular FormulaC29H30OS3
Molecular Weight490.76 g/mol
Exact Mass490.15
IUPAC Namecis-(2S,3R)-2-(2-methylprop-2-enyl)-3-[tris(phenylsulfanyl)methyl]cyclohexan-1-one
SMILESC=C(C)C[C@@H]1C(=O)CCC[C@H]1C(Sc1ccccc1)(Sc1ccccc1)Sc1ccccc1
InChIInChI=1S/C29H30OS3/c1-22(2)21-26-27(19-12-20-28(26)30)29(31-23-13-6-3-7-14-23,32-24-15-8-4-9-16-24)33-25-17-10-5-11-18-25/h3-11,13-18,26-27H,1,12,19-21H2,2H3/t26-,27+/m0/s1
InChIKeyBMKFZBMJGAKGCD-RRPNLBNLSA-N
XLogP8.97
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.76
LogP ≤ 58.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-(Tris(phenylthio)methyl)cyclohexanone
CID 329223
1,3-Diphenyl-4,4,4-tris(phenylthio)-1-butanone
CID 329226
5,5-Bis(benzenesulfonyl)-5-fluoro-4-phenylpentan-2-one
CID 135070336
2-Ethyl-4-isobutyl-3-phenylsulfanyl-5-thioxo-cyclohex-2-en-1-one
CID 3008253
2,2-Bis[(2,3,4,5,6-pentafluorophenyl)sulfanyl]-3-phenylcyclobutan-1-one
CID 86199480
4-Phenyl-5,5,5-tris(phenylsulfanyl)pentan-2-one
CID 329231
2-Pentanone, 4-(1,3-dithian-2-yl)-1,1,1-triphenyl-
CID 605199
1,2-Diphenyl-2,2-bis(phenylthio)ethanone
CID 5214011
3-[Bis(phenylsulfanyl)methyl]cyclohexan-1-one
CID 10806197
3-[1,1-Bis(phenylsulfanyl)ethyl]cyclohexan-1-one
CID 13153796
6-(phenylsulfanyl)-3,4,4a,8a-tetrahydro-1,8(2H,5H)-naphthalenedione
CID 13699489
3-[1-(Phenylsulfanyl)butyl]cyclohexanone
CID 14906258

Frequently Asked Questions

What is the IUPAC name of cis-(2S,3R)-2-(2-methylprop-2-enyl)-3-[tris(phenylsulfanyl)methyl]cyclohexan-1-one?
The IUPAC name of cis-(2S,3R)-2-(2-methylprop-2-enyl)-3-[tris(phenylsulfanyl)methyl]cyclohexan-1-one (CID 102268200) is cis-(2S,3R)-2-(2-methylprop-2-enyl)-3-[tris(phenylsulfanyl)methyl]cyclohexan-1-one.
What is the SMILES notation for cis-(2S,3R)-2-(2-methylprop-2-enyl)-3-[tris(phenylsulfanyl)methyl]cyclohexan-1-one?
The canonical SMILES for cis-(2S,3R)-2-(2-methylprop-2-enyl)-3-[tris(phenylsulfanyl)methyl]cyclohexan-1-one is C=C(C)C[C@@H]1C(=O)CCC[C@H]1C(Sc1ccccc1)(Sc1ccccc1)Sc1ccccc1.
What is the InChIKey of cis-(2S,3R)-2-(2-methylprop-2-enyl)-3-[tris(phenylsulfanyl)methyl]cyclohexan-1-one?
The InChIKey is BMKFZBMJGAKGCD-RRPNLBNLSA-N. The full InChI is InChI=1S/C29H30OS3/c1-22(2)21-26-27(19-12-20-28(26)30)29(31-23-13-6-3-7-14-23,32-24-15-8-4-9-16-24)33-25-17-10-5-11-18-25/h3-11,13-18,26-27H,1,12,19-21H2,2H3/t26-,27+/m0/s1.
What are the key properties of cis-(2S,3R)-2-(2-methylprop-2-enyl)-3-[tris(phenylsulfanyl)methyl]cyclohexan-1-one?
cis-(2S,3R)-2-(2-methylprop-2-enyl)-3-[tris(phenylsulfanyl)methyl]cyclohexan-1-one has a molecular weight of 490.76 g/mol, XLogP of 8.97, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(2S,3R)-2-(2-methylprop-2-enyl)-3-[tris(phenylsulfanyl)methyl]cyclohexan-1-one is sourced from PubChem (CID 102268200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).