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

C24H28O3S2 — CID 10670218

IUPAC6-[2-(1,3-dioxan-2-yl)ethyl]-2,2-bis(phenylsulfanyl)cyclohexan-1-one
SMILESO=C1C(CCC2OCCCO2)CCCC1(Sc1ccccc1)Sc1ccccc1
InChIInChI=1S/C24H28O3S2/c25-23-19(14-15-22-26-17-8-18-27-22)9-7-16-24(23,28-20-10-3-1-4-11-20)29-21-12-5-2-6-13-21/h1-6,10-13,19,22H,7-9,14-18H2
InChIKeyHRPKRVCHEBNINE-UHFFFAOYSA-N
MW428.62 g/mol
LogP6.18
Rot. Bonds7

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

6-[2-(1,3-dioxan-2-yl)ethyl]-2,2-bis(phenylsulfanyl)cyclohexan-1-one (PubChem CID 10670218) has the molecular formula C24H28O3S2 and a molecular weight of 428.62 g/mol. Its IUPAC name is 6-[2-(1,3-dioxan-2-yl)ethyl]-2,2-bis(phenylsulfanyl)cyclohexan-1-one.

Molecular Properties

Compound Name6-[2-(1,3-dioxan-2-yl)ethyl]-2,2-bis(phenylsulfanyl)cyclohexan-1-one
PubChem CID10670218
Molecular FormulaC24H28O3S2
Molecular Weight428.62 g/mol
Exact Mass428.15
IUPAC Name6-[2-(1,3-dioxan-2-yl)ethyl]-2,2-bis(phenylsulfanyl)cyclohexan-1-one
SMILESO=C1C(CCC2OCCCO2)CCCC1(Sc1ccccc1)Sc1ccccc1
InChIInChI=1S/C24H28O3S2/c25-23-19(14-15-22-26-17-8-18-27-22)9-7-16-24(23,28-20-10-3-1-4-11-20)29-21-12-5-2-6-13-21/h1-6,10-13,19,22H,7-9,14-18H2
InChIKeyHRPKRVCHEBNINE-UHFFFAOYSA-N
XLogP6.18
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.62
LogP ≤ 56.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 6-[2-(1,3-dioxan-2-yl)ethyl]-2,2-bis(phenylsulfanyl)cyclohexan-1-one with MolForge

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Related Compounds

9-[2,2-Bis(phenylsulfanyl)ethyl]-1,4-dioxaspiro[4.5]decan-8-one
CID 394588
2-[2-(1,3-Dioxan-2-yl)ethyl]-3-phenylsulfanylcyclohex-2-en-1-one
CID 134932974
(17R)-3,3,17-trimethyl-13,13-bis(phenylsulfanyl)-1,5,15-trioxaspiro[5.12]octadecan-14-one
CID 21628097
6-[2-(1,3-Dioxolan-2-yl)ethyl]-2,2-bis(phenylsulfanyl)cyclohexan-1-one
CID 10740537
6-[2-(1,3-Dioxan-2-yl)ethyl]-2-phenylsulfanylcyclohex-2-en-1-one
CID 10781835
7-[3,3-Bis(phenylsulfanyl)propyl]-1,4-dioxaspiro[4.5]decan-8-one
CID 10884187
3-(3,3-Dimethoxy-1-phenylsulfanylpropyl)cyclohexan-1-one
CID 11426828

Frequently Asked Questions

What is the IUPAC name of 6-[2-(1,3-dioxan-2-yl)ethyl]-2,2-bis(phenylsulfanyl)cyclohexan-1-one?
The IUPAC name of 6-[2-(1,3-dioxan-2-yl)ethyl]-2,2-bis(phenylsulfanyl)cyclohexan-1-one (CID 10670218) is 6-[2-(1,3-dioxan-2-yl)ethyl]-2,2-bis(phenylsulfanyl)cyclohexan-1-one.
What is the SMILES notation for 6-[2-(1,3-dioxan-2-yl)ethyl]-2,2-bis(phenylsulfanyl)cyclohexan-1-one?
The canonical SMILES for 6-[2-(1,3-dioxan-2-yl)ethyl]-2,2-bis(phenylsulfanyl)cyclohexan-1-one is O=C1C(CCC2OCCCO2)CCCC1(Sc1ccccc1)Sc1ccccc1.
What is the InChIKey of 6-[2-(1,3-dioxan-2-yl)ethyl]-2,2-bis(phenylsulfanyl)cyclohexan-1-one?
The InChIKey is HRPKRVCHEBNINE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28O3S2/c25-23-19(14-15-22-26-17-8-18-27-22)9-7-16-24(23,28-20-10-3-1-4-11-20)29-21-12-5-2-6-13-21/h1-6,10-13,19,22H,7-9,14-18H2.
What are the key properties of 6-[2-(1,3-dioxan-2-yl)ethyl]-2,2-bis(phenylsulfanyl)cyclohexan-1-one?
6-[2-(1,3-dioxan-2-yl)ethyl]-2,2-bis(phenylsulfanyl)cyclohexan-1-one has a molecular weight of 428.62 g/mol, XLogP of 6.18, 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-dioxan-2-yl)ethyl]-2,2-bis(phenylsulfanyl)cyclohexan-1-one is sourced from PubChem (CID 10670218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).