6-[2-(1,3-dioxolan-2-yl)ethyl]-2,2-bis(phenylsulfanyl)cyclohexan-1-one

C23H26O3S2 — CID 10740537

IUPAC6-[2-(1,3-dioxolan-2-yl)ethyl]-2,2-bis(phenylsulfanyl)cyclohexan-1-one
SMILESO=C1C(CCC2OCCO2)CCCC1(Sc1ccccc1)Sc1ccccc1
InChIInChI=1S/C23H26O3S2/c24-22-18(13-14-21-25-16-17-26-21)8-7-15-23(22,27-19-9-3-1-4-10-19)28-20-11-5-2-6-12-20/h1-6,9-12,18,21H,7-8,13-17H2
InChIKeyFTVYBQVNBMTKPQ-UHFFFAOYSA-N
MW414.59 g/mol
LogP5.79
Rot. Bonds7

About 6-[2-(1,3-dioxolan-2-yl)ethyl]-2,2-bis(phenylsulfanyl)cyclohexan-1-one

6-[2-(1,3-dioxolan-2-yl)ethyl]-2,2-bis(phenylsulfanyl)cyclohexan-1-one (PubChem CID 10740537) has the molecular formula C23H26O3S2 and a molecular weight of 414.59 g/mol. Its IUPAC name is 6-[2-(1,3-dioxolan-2-yl)ethyl]-2,2-bis(phenylsulfanyl)cyclohexan-1-one.

Molecular Properties

Compound Name6-[2-(1,3-dioxolan-2-yl)ethyl]-2,2-bis(phenylsulfanyl)cyclohexan-1-one
PubChem CID10740537
Molecular FormulaC23H26O3S2
Molecular Weight414.59 g/mol
Exact Mass414.13
IUPAC Name6-[2-(1,3-dioxolan-2-yl)ethyl]-2,2-bis(phenylsulfanyl)cyclohexan-1-one
SMILESO=C1C(CCC2OCCO2)CCCC1(Sc1ccccc1)Sc1ccccc1
InChIInChI=1S/C23H26O3S2/c24-22-18(13-14-21-25-16-17-26-21)8-7-15-23(22,27-19-9-3-1-4-10-19)28-20-11-5-2-6-12-20/h1-6,9-12,18,21H,7-8,13-17H2
InChIKeyFTVYBQVNBMTKPQ-UHFFFAOYSA-N
XLogP5.79
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.59
LogP ≤ 55.79
H-Bond Donors ≤ 50
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

9-(2-Phenylsulfanylethyl)-1,4-dioxaspiro[4.5]decan-8-one
CID 394586
9-[2,2-Bis(phenylsulfanyl)ethyl]-1,4-dioxaspiro[4.5]decan-8-one
CID 394588
6-(Phenylsulfanylmethyl)-1,4-dioxaspiro[4.5]decan-7-one
CID 14616956
[(2R,3R)-5-oxo-3-[phenyl-bis(phenylsulfanyl)methyl]oxolan-2-yl] acetate
CID 10503736
6-[2-(1,3-Dioxan-2-yl)ethyl]-2,2-bis(phenylsulfanyl)cyclohexan-1-one
CID 10670218
6-[2-(1,3-Dioxolan-2-yl)ethyl]-2-phenylsulfanylcyclohex-2-en-1-one
CID 10804471
7-[3,3-Bis(phenylsulfanyl)propyl]-1,4-dioxaspiro[4.5]decan-8-one
CID 10884187
2-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-phenylsulfanylmethyl]cyclohexane-1,3-dione
CID 11348217
3-(3,3-Dimethoxy-1-phenylsulfanylpropyl)cyclohexan-1-one
CID 11426828
2-[(2,2-Dimethyl-1,3-dioxolan-4-yl)-phenylsulfanylmethyl]cyclohexane-1,3-dione
CID 53423673

Frequently Asked Questions

What is the IUPAC name of 6-[2-(1,3-dioxolan-2-yl)ethyl]-2,2-bis(phenylsulfanyl)cyclohexan-1-one?
The IUPAC name of 6-[2-(1,3-dioxolan-2-yl)ethyl]-2,2-bis(phenylsulfanyl)cyclohexan-1-one (CID 10740537) is 6-[2-(1,3-dioxolan-2-yl)ethyl]-2,2-bis(phenylsulfanyl)cyclohexan-1-one.
What is the SMILES notation for 6-[2-(1,3-dioxolan-2-yl)ethyl]-2,2-bis(phenylsulfanyl)cyclohexan-1-one?
The canonical SMILES for 6-[2-(1,3-dioxolan-2-yl)ethyl]-2,2-bis(phenylsulfanyl)cyclohexan-1-one is O=C1C(CCC2OCCO2)CCCC1(Sc1ccccc1)Sc1ccccc1.
What is the InChIKey of 6-[2-(1,3-dioxolan-2-yl)ethyl]-2,2-bis(phenylsulfanyl)cyclohexan-1-one?
The InChIKey is FTVYBQVNBMTKPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26O3S2/c24-22-18(13-14-21-25-16-17-26-21)8-7-15-23(22,27-19-9-3-1-4-10-19)28-20-11-5-2-6-12-20/h1-6,9-12,18,21H,7-8,13-17H2.
What are the key properties of 6-[2-(1,3-dioxolan-2-yl)ethyl]-2,2-bis(phenylsulfanyl)cyclohexan-1-one?
6-[2-(1,3-dioxolan-2-yl)ethyl]-2,2-bis(phenylsulfanyl)cyclohexan-1-one has a molecular weight of 414.59 g/mol, XLogP of 5.79, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-(1,3-dioxolan-2-yl)ethyl]-2,2-bis(phenylsulfanyl)cyclohexan-1-one is sourced from PubChem (CID 10740537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).