[4-(2-adamantyloxymethoxy)cyclohexa-1,3-dien-1-yl]-diphenylsulfanium

C29H33O2S+ — CID 176774424

IUPAC[4-(2-adamantyloxymethoxy)cyclohexa-1,3-dien-1-yl]-diphenylsulfanium
SMILESC1=C(OCOC2C3CC4CC(C3)CC2C4)CCC([S+](c2ccccc2)c2ccccc2)=C1
InChIInChI=1S/C29H33O2S/c1-3-7-26(8-4-1)32(27-9-5-2-6-10-27)28-13-11-25(12-14-28)30-20-31-29-23-16-21-15-22(18-23)19-24(29)17-21/h1-11,13,21-24,29H,12,14-20H2/q+1
InChIKeyDKRZCBAGWUOEJL-UHFFFAOYSA-N
MW445.65 g/mol
LogP7.10
Rot. Bonds7

About [4-(2-adamantyloxymethoxy)cyclohexa-1,3-dien-1-yl]-diphenylsulfanium

[4-(2-adamantyloxymethoxy)cyclohexa-1,3-dien-1-yl]-diphenylsulfanium (PubChem CID 176774424) has the molecular formula C29H33O2S+ and a molecular weight of 445.65 g/mol. Its IUPAC name is [4-(2-adamantyloxymethoxy)cyclohexa-1,3-dien-1-yl]-diphenylsulfanium.

Molecular Properties

Compound Name[4-(2-adamantyloxymethoxy)cyclohexa-1,3-dien-1-yl]-diphenylsulfanium
PubChem CID176774424
Molecular FormulaC29H33O2S+
Molecular Weight445.65 g/mol
Exact Mass445.22
IUPAC Name[4-(2-adamantyloxymethoxy)cyclohexa-1,3-dien-1-yl]-diphenylsulfanium
SMILESC1=C(OCOC2C3CC4CC(C3)CC2C4)CCC([S+](c2ccccc2)c2ccccc2)=C1
InChIInChI=1S/C29H33O2S/c1-3-7-26(8-4-1)32(27-9-5-2-6-10-27)28-13-11-25(12-14-28)30-20-31-29-23-16-21-15-22(18-23)19-24(29)17-21/h1-11,13,21-24,29H,12,14-20H2/q+1
InChIKeyDKRZCBAGWUOEJL-UHFFFAOYSA-N
XLogP7.10
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.65
LogP ≤ 57.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(4R)-4-[(S)-fluoro(phenylsulfanyl)methyl]spiro[1,3-dioxolane-2,2'-adamantane]
CID 101341051
6-Methyl-6-(phenylsulfanylmethyl)spiro[1,2,4-trioxane-3,2'-adamantane]
CID 11279444
1-Adamantyl-[4-(4-methylcyclohexyl)oxycyclohexa-1,3-dien-1-yl]-phenylsulfanium
CID 58122782
5-[4-(2-Adamantyloxymethoxy)-3,5-dimethylcyclohexa-1,5-dien-1-yl]dibenzothiophen-5-ium
CID 166512037
[(3Z,5Z)-5-(2-adamantyloxymethoxy)-4-methylhepta-1,3,5-trien-2-yl]-cyclohexa-2,4-dien-1-yl-phenylsulfanium
CID 176774431
4-(Phenylsulfanylmethyl)spiro[1,3-dioxolane-2,2'-adamantane]
CID 101198690
(4R)-4-(phenylsulfanylmethyl)spiro[1,3-dioxolane-2,2'-adamantane]
CID 101341050

Frequently Asked Questions

What is the IUPAC name of [4-(2-adamantyloxymethoxy)cyclohexa-1,3-dien-1-yl]-diphenylsulfanium?
The IUPAC name of [4-(2-adamantyloxymethoxy)cyclohexa-1,3-dien-1-yl]-diphenylsulfanium (CID 176774424) is [4-(2-adamantyloxymethoxy)cyclohexa-1,3-dien-1-yl]-diphenylsulfanium.
What is the SMILES notation for [4-(2-adamantyloxymethoxy)cyclohexa-1,3-dien-1-yl]-diphenylsulfanium?
The canonical SMILES for [4-(2-adamantyloxymethoxy)cyclohexa-1,3-dien-1-yl]-diphenylsulfanium is C1=C(OCOC2C3CC4CC(C3)CC2C4)CCC([S+](c2ccccc2)c2ccccc2)=C1.
What is the InChIKey of [4-(2-adamantyloxymethoxy)cyclohexa-1,3-dien-1-yl]-diphenylsulfanium?
The InChIKey is DKRZCBAGWUOEJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33O2S/c1-3-7-26(8-4-1)32(27-9-5-2-6-10-27)28-13-11-25(12-14-28)30-20-31-29-23-16-21-15-22(18-23)19-24(29)17-21/h1-11,13,21-24,29H,12,14-20H2/q+1.
What are the key properties of [4-(2-adamantyloxymethoxy)cyclohexa-1,3-dien-1-yl]-diphenylsulfanium?
[4-(2-adamantyloxymethoxy)cyclohexa-1,3-dien-1-yl]-diphenylsulfanium has a molecular weight of 445.65 g/mol, XLogP of 7.10, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2-adamantyloxymethoxy)cyclohexa-1,3-dien-1-yl]-diphenylsulfanium is sourced from PubChem (CID 176774424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).