2,8-bis(phenylsulfanylmethyl)-1,7-dioxaspiro[5.5]undecane

C23H28O2S2 — CID 85387460

IUPAC2,8-bis(phenylsulfanylmethyl)-1,7-dioxaspiro[5.5]undecane
SMILESc1ccc(SCC2CCCC3(CCCC(CSc4ccccc4)O3)O2)cc1
InChIInChI=1S/C23H28O2S2/c1-3-11-21(12-4-1)26-17-19-9-7-15-23(24-19)16-8-10-20(25-23)18-27-22-13-5-2-6-14-22/h1-6,11-14,19-20H,7-10,15-18H2
InChIKeyDAPCYTWCKQKVEX-UHFFFAOYSA-N
MW400.61 g/mol
LogP6.41
Rot. Bonds6

About 2,8-bis(phenylsulfanylmethyl)-1,7-dioxaspiro[5.5]undecane

2,8-bis(phenylsulfanylmethyl)-1,7-dioxaspiro[5.5]undecane (PubChem CID 85387460) has the molecular formula C23H28O2S2 and a molecular weight of 400.61 g/mol. Its IUPAC name is 2,8-bis(phenylsulfanylmethyl)-1,7-dioxaspiro[5.5]undecane.

Molecular Properties

Compound Name2,8-bis(phenylsulfanylmethyl)-1,7-dioxaspiro[5.5]undecane
PubChem CID85387460
Molecular FormulaC23H28O2S2
Molecular Weight400.61 g/mol
Exact Mass400.15
IUPAC Name2,8-bis(phenylsulfanylmethyl)-1,7-dioxaspiro[5.5]undecane
SMILESc1ccc(SCC2CCCC3(CCCC(CSc4ccccc4)O3)O2)cc1
InChIInChI=1S/C23H28O2S2/c1-3-11-21(12-4-1)26-17-19-9-7-15-23(24-19)16-8-10-20(25-23)18-27-22-13-5-2-6-14-22/h1-6,11-14,19-20H,7-10,15-18H2
InChIKeyDAPCYTWCKQKVEX-UHFFFAOYSA-N
XLogP6.41
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.61
LogP ≤ 56.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-((5,5-Bis(phenylthio)pentyl)oxy)tetrahydro-2H-pyran
CID 361790
(2S,6S)-4-methylidene-2-(2-phenylsulfanylethyl)-1,7-dioxaspiro[5.5]undecane
CID 10902799
(2R,4R,5R)-2-methyl-4-[(S)-phenylsulfinyl]-1,10-dioxaspiro[4.5]decane
CID 14212295
4,11-Bis(phenylsulfanylmethyl)-5,12,13,16-tetraoxadispiro[5.0.57.46]hexadecan-14-one
CID 85244350
(6R,8S,14S)-14-(benzenesulfonyl)-5,7,9-trioxadispiro[5.1.58.36]hexadecane
CID 134937002
(6S,8S,14S)-14-(benzenesulfonyl)-5,7,9-trioxadispiro[5.1.58.36]hexadecane
CID 134938211
(2S,4S,5S)-4-(benzenesulfinyl)-2-methyl-1,10-dioxaspiro[4.5]decane
CID 135049708
(4R,6S,7R,11R)-4,11-bis(phenylsulfanylmethyl)-5,12,13,16-tetraoxadispiro[5.0.57.46]hexadecan-14-one
CID 10767281
6-(Oxan-2-yl)hexyl-diphenylsulfanium
CID 23326684
(5S,6R)-1-(oxan-2-yloxy)-6-phenylsulfanylicos-7-en-5-ol
CID 57224265
(2S,4S,6S)-4-hexyl-2-methyl-6-phenylsulfanyl-1,3-dioxane
CID 10266477
4-Hexyl-2,2-dimethyl-6-phenylsulfanyl-1,3-dioxane
CID 10566781

Frequently Asked Questions

What is the IUPAC name of 2,8-bis(phenylsulfanylmethyl)-1,7-dioxaspiro[5.5]undecane?
The IUPAC name of 2,8-bis(phenylsulfanylmethyl)-1,7-dioxaspiro[5.5]undecane (CID 85387460) is 2,8-bis(phenylsulfanylmethyl)-1,7-dioxaspiro[5.5]undecane.
What is the SMILES notation for 2,8-bis(phenylsulfanylmethyl)-1,7-dioxaspiro[5.5]undecane?
The canonical SMILES for 2,8-bis(phenylsulfanylmethyl)-1,7-dioxaspiro[5.5]undecane is c1ccc(SCC2CCCC3(CCCC(CSc4ccccc4)O3)O2)cc1.
What is the InChIKey of 2,8-bis(phenylsulfanylmethyl)-1,7-dioxaspiro[5.5]undecane?
The InChIKey is DAPCYTWCKQKVEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28O2S2/c1-3-11-21(12-4-1)26-17-19-9-7-15-23(24-19)16-8-10-20(25-23)18-27-22-13-5-2-6-14-22/h1-6,11-14,19-20H,7-10,15-18H2.
What are the key properties of 2,8-bis(phenylsulfanylmethyl)-1,7-dioxaspiro[5.5]undecane?
2,8-bis(phenylsulfanylmethyl)-1,7-dioxaspiro[5.5]undecane has a molecular weight of 400.61 g/mol, XLogP of 6.41, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,8-bis(phenylsulfanylmethyl)-1,7-dioxaspiro[5.5]undecane is sourced from PubChem (CID 85387460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).