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

C28H28OS3 — CID 102268198

IUPACcis-(2S,3R)-2-(2-methylprop-2-enyl)-3-[tris(phenylsulfanyl)methyl]cyclopentan-1-one
SMILESC=C(C)C[C@@H]1C(=O)CC[C@H]1C(Sc1ccccc1)(Sc1ccccc1)Sc1ccccc1
InChIInChI=1S/C28H28OS3/c1-21(2)20-25-26(18-19-27(25)29)28(30-22-12-6-3-7-13-22,31-23-14-8-4-9-15-23)32-24-16-10-5-11-17-24/h3-17,25-26H,1,18-20H2,2H3/t25-,26+/m0/s1
InChIKeyBQXMSYXPUFMNGG-IZZNHLLZSA-N
MW476.73 g/mol
LogP8.58
Rot. Bonds9

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

cis-(2S,3R)-2-(2-methylprop-2-enyl)-3-[tris(phenylsulfanyl)methyl]cyclopentan-1-one (PubChem CID 102268198) has the molecular formula C28H28OS3 and a molecular weight of 476.73 g/mol. Its IUPAC name is cis-(2S,3R)-2-(2-methylprop-2-enyl)-3-[tris(phenylsulfanyl)methyl]cyclopentan-1-one.

Molecular Properties

Compound Namecis-(2S,3R)-2-(2-methylprop-2-enyl)-3-[tris(phenylsulfanyl)methyl]cyclopentan-1-one
PubChem CID102268198
Molecular FormulaC28H28OS3
Molecular Weight476.73 g/mol
Exact Mass476.13
IUPAC Namecis-(2S,3R)-2-(2-methylprop-2-enyl)-3-[tris(phenylsulfanyl)methyl]cyclopentan-1-one
SMILESC=C(C)C[C@@H]1C(=O)CC[C@H]1C(Sc1ccccc1)(Sc1ccccc1)Sc1ccccc1
InChIInChI=1S/C28H28OS3/c1-21(2)20-25-26(18-19-27(25)29)28(30-22-12-6-3-7-13-22,31-23-14-8-4-9-15-23)32-24-16-10-5-11-17-24/h3-17,25-26H,1,18-20H2,2H3/t25-,26+/m0/s1
InChIKeyBQXMSYXPUFMNGG-IZZNHLLZSA-N
XLogP8.58
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.73
LogP ≤ 58.58
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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Frequently Asked Questions

What is the IUPAC name of cis-(2S,3R)-2-(2-methylprop-2-enyl)-3-[tris(phenylsulfanyl)methyl]cyclopentan-1-one?
The IUPAC name of cis-(2S,3R)-2-(2-methylprop-2-enyl)-3-[tris(phenylsulfanyl)methyl]cyclopentan-1-one (CID 102268198) is cis-(2S,3R)-2-(2-methylprop-2-enyl)-3-[tris(phenylsulfanyl)methyl]cyclopentan-1-one.
What is the SMILES notation for cis-(2S,3R)-2-(2-methylprop-2-enyl)-3-[tris(phenylsulfanyl)methyl]cyclopentan-1-one?
The canonical SMILES for cis-(2S,3R)-2-(2-methylprop-2-enyl)-3-[tris(phenylsulfanyl)methyl]cyclopentan-1-one is C=C(C)C[C@@H]1C(=O)CC[C@H]1C(Sc1ccccc1)(Sc1ccccc1)Sc1ccccc1.
What is the InChIKey of cis-(2S,3R)-2-(2-methylprop-2-enyl)-3-[tris(phenylsulfanyl)methyl]cyclopentan-1-one?
The InChIKey is BQXMSYXPUFMNGG-IZZNHLLZSA-N. The full InChI is InChI=1S/C28H28OS3/c1-21(2)20-25-26(18-19-27(25)29)28(30-22-12-6-3-7-13-22,31-23-14-8-4-9-15-23)32-24-16-10-5-11-17-24/h3-17,25-26H,1,18-20H2,2H3/t25-,26+/m0/s1.
What are the key properties of cis-(2S,3R)-2-(2-methylprop-2-enyl)-3-[tris(phenylsulfanyl)methyl]cyclopentan-1-one?
cis-(2S,3R)-2-(2-methylprop-2-enyl)-3-[tris(phenylsulfanyl)methyl]cyclopentan-1-one has a molecular weight of 476.73 g/mol, XLogP of 8.58, 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]cyclopentan-1-one is sourced from PubChem (CID 102268198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).