trans-(2R,3S)-2-(hydroxymethyl)-3-[tris(phenylsulfanyl)methyl]cyclohexan-1-one

C26H26O2S3 — CID 102268224

IUPACtrans-(2R,3S)-2-(hydroxymethyl)-3-[tris(phenylsulfanyl)methyl]cyclohexan-1-one
SMILESO=C1CCC[C@H](C(Sc2ccccc2)(Sc2ccccc2)Sc2ccccc2)[C@@H]1CO
InChIInChI=1S/C26H26O2S3/c27-19-23-24(17-10-18-25(23)28)26(29-20-11-4-1-5-12-20,30-21-13-6-2-7-14-21)31-22-15-8-3-9-16-22/h1-9,11-16,23-24,27H,10,17-19H2/t23-,24-/m0/s1
InChIKeyPOBQIVSNWWBMFF-ZEQRLZLVSA-N
MW466.69 g/mol
LogP6.99
Rot. Bonds8

About trans-(2R,3S)-2-(hydroxymethyl)-3-[tris(phenylsulfanyl)methyl]cyclohexan-1-one

trans-(2R,3S)-2-(hydroxymethyl)-3-[tris(phenylsulfanyl)methyl]cyclohexan-1-one (PubChem CID 102268224) has the molecular formula C26H26O2S3 and a molecular weight of 466.69 g/mol. Its IUPAC name is trans-(2R,3S)-2-(hydroxymethyl)-3-[tris(phenylsulfanyl)methyl]cyclohexan-1-one.

Molecular Properties

Compound Nametrans-(2R,3S)-2-(hydroxymethyl)-3-[tris(phenylsulfanyl)methyl]cyclohexan-1-one
PubChem CID102268224
Molecular FormulaC26H26O2S3
Molecular Weight466.69 g/mol
Exact Mass466.11
IUPAC Nametrans-(2R,3S)-2-(hydroxymethyl)-3-[tris(phenylsulfanyl)methyl]cyclohexan-1-one
SMILESO=C1CCC[C@H](C(Sc2ccccc2)(Sc2ccccc2)Sc2ccccc2)[C@@H]1CO
InChIInChI=1S/C26H26O2S3/c27-19-23-24(17-10-18-25(23)28)26(29-20-11-4-1-5-12-20,30-21-13-6-2-7-14-21)31-22-15-8-3-9-16-22/h1-9,11-16,23-24,27H,10,17-19H2/t23-,24-/m0/s1
InChIKeyPOBQIVSNWWBMFF-ZEQRLZLVSA-N
XLogP6.99
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.69
LogP ≤ 56.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

S-phenyl (3S)-3-hydroxy-5-phenylpentanethioate
CID 11161977
8-Hydroxy-4a-phenylsulfanyl-2,3,4,5,6,7,8,8a-octahydronaphthalen-1-one
CID 12555691
2-[Hydroxy-(1-phenylsulfanylcyclopropyl)methyl]cyclohexan-1-one
CID 12693045
S-phenyl (2S,3R)-3-cyclohexyl-3-hydroxy-2-(phenylsulfanylmethyl)propanethioate
CID 23649649
S-phenyl (2S,3R)-3-hydroxy-2-methyl-5-phenylpentanethioate
CID 101145100
S-phenyl 3-cyclohexyl-3-hydroxypropanethioate
CID 102177291
cis-(2S,3R)-2-(2-methylprop-2-enyl)-3-[tris(phenylsulfanyl)methyl]cyclohexan-1-one
CID 102268200
S-phenyl (2S,3R)-3-cyclohexyl-3-hydroxy-2-methylpropanethioate
CID 102351021
S-phenyl (2S,3R)-3-hydroxy-5-phenyl-2-(phenylsulfanylmethyl)pentanethioate
CID 134940384
S-phenyl (2S,3S)-3-hydroxy-2-methyl-3-(1-phenylsulfanylcyclopentyl)propanethioate
CID 11111514
S-phenyl (2S,3S,4R)-3-hydroxy-2,4,7-trimethyl-4-phenylsulfanyloctanethioate
CID 11795413
(3aS,7aR)-1,1-bis(phenylsulfanyl)-3,3a,5,6,7,7a-hexahydro-2-benzofuran-4-one
CID 102268226

Frequently Asked Questions

What is the IUPAC name of trans-(2R,3S)-2-(hydroxymethyl)-3-[tris(phenylsulfanyl)methyl]cyclohexan-1-one?
The IUPAC name of trans-(2R,3S)-2-(hydroxymethyl)-3-[tris(phenylsulfanyl)methyl]cyclohexan-1-one (CID 102268224) is trans-(2R,3S)-2-(hydroxymethyl)-3-[tris(phenylsulfanyl)methyl]cyclohexan-1-one.
What is the SMILES notation for trans-(2R,3S)-2-(hydroxymethyl)-3-[tris(phenylsulfanyl)methyl]cyclohexan-1-one?
The canonical SMILES for trans-(2R,3S)-2-(hydroxymethyl)-3-[tris(phenylsulfanyl)methyl]cyclohexan-1-one is O=C1CCC[C@H](C(Sc2ccccc2)(Sc2ccccc2)Sc2ccccc2)[C@@H]1CO.
What is the InChIKey of trans-(2R,3S)-2-(hydroxymethyl)-3-[tris(phenylsulfanyl)methyl]cyclohexan-1-one?
The InChIKey is POBQIVSNWWBMFF-ZEQRLZLVSA-N. The full InChI is InChI=1S/C26H26O2S3/c27-19-23-24(17-10-18-25(23)28)26(29-20-11-4-1-5-12-20,30-21-13-6-2-7-14-21)31-22-15-8-3-9-16-22/h1-9,11-16,23-24,27H,10,17-19H2/t23-,24-/m0/s1.
What are the key properties of trans-(2R,3S)-2-(hydroxymethyl)-3-[tris(phenylsulfanyl)methyl]cyclohexan-1-one?
trans-(2R,3S)-2-(hydroxymethyl)-3-[tris(phenylsulfanyl)methyl]cyclohexan-1-one has a molecular weight of 466.69 g/mol, XLogP of 6.99, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(2R,3S)-2-(hydroxymethyl)-3-[tris(phenylsulfanyl)methyl]cyclohexan-1-one is sourced from PubChem (CID 102268224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).