7-[3,3-bis(phenylsulfanyl)propyl]-1,4-dioxaspiro[4.5]decan-8-one

C23H26O3S2 — CID 10884187

IUPAC7-[3,3-bis(phenylsulfanyl)propyl]-1,4-dioxaspiro[4.5]decan-8-one
SMILESO=C1CCC2(CC1CCC(Sc1ccccc1)Sc1ccccc1)OCCO2
InChIInChI=1S/C23H26O3S2/c24-21-13-14-23(25-15-16-26-23)17-18(21)11-12-22(27-19-7-3-1-4-8-19)28-20-9-5-2-6-10-20/h1-10,18,22H,11-17H2
InChIKeyZTMUBNUJEJJQDM-UHFFFAOYSA-N
MW414.59 g/mol
LogP5.79
Rot. Bonds7

About 7-[3,3-bis(phenylsulfanyl)propyl]-1,4-dioxaspiro[4.5]decan-8-one

7-[3,3-bis(phenylsulfanyl)propyl]-1,4-dioxaspiro[4.5]decan-8-one (PubChem CID 10884187) has the molecular formula C23H26O3S2 and a molecular weight of 414.59 g/mol. Its IUPAC name is 7-[3,3-bis(phenylsulfanyl)propyl]-1,4-dioxaspiro[4.5]decan-8-one.

Molecular Properties

Compound Name7-[3,3-bis(phenylsulfanyl)propyl]-1,4-dioxaspiro[4.5]decan-8-one
PubChem CID10884187
Molecular FormulaC23H26O3S2
Molecular Weight414.59 g/mol
Exact Mass414.13
IUPAC Name7-[3,3-bis(phenylsulfanyl)propyl]-1,4-dioxaspiro[4.5]decan-8-one
SMILESO=C1CCC2(CC1CCC(Sc1ccccc1)Sc1ccccc1)OCCO2
InChIInChI=1S/C23H26O3S2/c24-21-13-14-23(25-15-16-26-23)17-18(21)11-12-22(27-19-7-3-1-4-8-19)28-20-9-5-2-6-10-20/h1-10,18,22H,11-17H2
InChIKeyZTMUBNUJEJJQDM-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

(6S,10S)-6,10-bis(phenylsulfanyl)-1,4-dioxaspiro[4.5]decan-8-one
CID 392645
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
9-[2-(Benzenesulfinyl)ethyl]-1,4-dioxaspiro[4.5]decan-8-one
CID 394593
6-(Phenylsulfanylmethyl)-1,4-dioxaspiro[4.5]decan-7-one
CID 14616956
7-[2-(Benzenesulfonyl)ethyl]-1,4-dioxaspiro[4.5]decan-8-one
CID 86052393
6,10-Bis(phenylsulfanyl)-1,4-dioxaspiro[4.5]decan-8-one
CID 472752
(1'R,2'S,5'R,7'R,8'S)-5'-phenylsulfanylspiro[1,3-dioxolane-2,6'-tricyclo[6.2.1.02,7]undec-9-ene]-3'-one
CID 11427433
(3'S,4'aR,8'aS)-6',7'-dimethyl-3'-phenylsulfanylspiro[1,3-dioxolane-2,4'-2,3,4a,5,8,8a-hexahydronaphthalene]-1'-one
CID 15448597
(3aS,7aR)-1,1-bis(phenylsulfanyl)-3,3a,5,6,7,7a-hexahydro-2-benzofuran-4-one
CID 102268226
1-[7-(Benzenesulfonyl)-1,4-dioxaspiro[4.5]decan-7-yl]prop-2-en-1-one
CID 15727661
(4R,5S)-5-pentyl-4-[tris(phenylsulfanyl)methyl]oxolan-2-one
CID 10051448

Frequently Asked Questions

What is the IUPAC name of 7-[3,3-bis(phenylsulfanyl)propyl]-1,4-dioxaspiro[4.5]decan-8-one?
The IUPAC name of 7-[3,3-bis(phenylsulfanyl)propyl]-1,4-dioxaspiro[4.5]decan-8-one (CID 10884187) is 7-[3,3-bis(phenylsulfanyl)propyl]-1,4-dioxaspiro[4.5]decan-8-one.
What is the SMILES notation for 7-[3,3-bis(phenylsulfanyl)propyl]-1,4-dioxaspiro[4.5]decan-8-one?
The canonical SMILES for 7-[3,3-bis(phenylsulfanyl)propyl]-1,4-dioxaspiro[4.5]decan-8-one is O=C1CCC2(CC1CCC(Sc1ccccc1)Sc1ccccc1)OCCO2.
What is the InChIKey of 7-[3,3-bis(phenylsulfanyl)propyl]-1,4-dioxaspiro[4.5]decan-8-one?
The InChIKey is ZTMUBNUJEJJQDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26O3S2/c24-21-13-14-23(25-15-16-26-23)17-18(21)11-12-22(27-19-7-3-1-4-8-19)28-20-9-5-2-6-10-20/h1-10,18,22H,11-17H2.
What are the key properties of 7-[3,3-bis(phenylsulfanyl)propyl]-1,4-dioxaspiro[4.5]decan-8-one?
7-[3,3-bis(phenylsulfanyl)propyl]-1,4-dioxaspiro[4.5]decan-8-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 7-[3,3-bis(phenylsulfanyl)propyl]-1,4-dioxaspiro[4.5]decan-8-one is sourced from PubChem (CID 10884187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).