[4-(adamantane-1-carbonyloxy)-3,5-dimethylcyclohexa-1,3-dien-1-yl]-diphenylsulfanium

C31H35O2S+ — CID 140655033

IUPAC[4-(adamantane-1-carbonyloxy)-3,5-dimethylcyclohexa-1,3-dien-1-yl]-diphenylsulfanium
SMILESCC1=C(OC(=O)C23CC4CC(CC(C4)C2)C3)C(C)CC([S+](c2ccccc2)c2ccccc2)=C1
InChIInChI=1S/C31H35O2S/c1-21-13-28(34(26-9-5-3-6-10-26)27-11-7-4-8-12-27)14-22(2)29(21)33-30(32)31-18-23-15-24(19-31)17-25(16-23)20-31/h3-13,22-25H,14-20H2,1-2H3/q+1
InChIKeyZDACTIVTALIQRI-UHFFFAOYSA-N
MW471.69 g/mol
LogP7.68
Rot. Bonds5

About [4-(adamantane-1-carbonyloxy)-3,5-dimethylcyclohexa-1,3-dien-1-yl]-diphenylsulfanium

[4-(adamantane-1-carbonyloxy)-3,5-dimethylcyclohexa-1,3-dien-1-yl]-diphenylsulfanium (PubChem CID 140655033) has the molecular formula C31H35O2S+ and a molecular weight of 471.69 g/mol. Its IUPAC name is [4-(adamantane-1-carbonyloxy)-3,5-dimethylcyclohexa-1,3-dien-1-yl]-diphenylsulfanium.

Molecular Properties

Compound Name[4-(adamantane-1-carbonyloxy)-3,5-dimethylcyclohexa-1,3-dien-1-yl]-diphenylsulfanium
PubChem CID140655033
Molecular FormulaC31H35O2S+
Molecular Weight471.69 g/mol
Exact Mass471.24
IUPAC Name[4-(adamantane-1-carbonyloxy)-3,5-dimethylcyclohexa-1,3-dien-1-yl]-diphenylsulfanium
SMILESCC1=C(OC(=O)C23CC4CC(CC(C4)C2)C3)C(C)CC([S+](c2ccccc2)c2ccccc2)=C1
InChIInChI=1S/C31H35O2S/c1-21-13-28(34(26-9-5-3-6-10-26)27-11-7-4-8-12-27)14-22(2)29(21)33-30(32)31-18-23-15-24(19-31)17-25(16-23)20-31/h3-13,22-25H,14-20H2,1-2H3/q+1
InChIKeyZDACTIVTALIQRI-UHFFFAOYSA-N
XLogP7.68
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.69
LogP ≤ 57.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}

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Related Compounds

(3S,4S)-3-methyl-4-phenyl-3-phenylsulfanyl-6-(trifluoromethyl)-4H-pyran-2-one;(3R,4R)-3-methyl-4-phenyl-3-phenylsulfanyl-6-(trifluoromethyl)-4H-pyran-2-one
CID 139041866
[(Z)-1-(1-adamantyl)-2-benzylsulfanylethenyl] acetate
CID 164686680
Methyl 4-phenylsulfanylbicyclo[2.2.2]octane-1-carboxylate
CID 59868071
[2,2-Difluoro-1-(triphenyl-lambda4-sulfanyl)ethyl] adamantane-1-carboxylate
CID 67529873
1-Adamantylmethyl 2,2-difluoropropanoate;triphenylsulfanium
CID 87196667
2,2-Difluoroethyl adamantane-1-carboxylate;triphenylsulfanium
CID 87433778
[Tris(4-fluorophenyl)-lambda4-sulfanyl] adamantane-1-carboxylate
CID 140154398
[Phenyl-bis(2,4,6-trifluorophenyl)-lambda4-sulfanyl] adamantane-1-carboxylate
CID 140289801
[Diphenyl-(2,4,6-trifluorophenyl)-lambda4-sulfanyl] adamantane-1-carboxylate
CID 140289846
[(4-Fluorophenyl)-diphenyl-lambda4-sulfanyl] adamantane-1-carboxylate
CID 140289879
[Bis(4-fluorophenyl)-phenyl-lambda4-sulfanyl] adamantane-1-carboxylate
CID 140290314
2,2-Difluoropropyl adamantane-1-carboxylate;(3-fluorophenyl)-diphenylsulfanium
CID 157062680

Frequently Asked Questions

What is the IUPAC name of [4-(adamantane-1-carbonyloxy)-3,5-dimethylcyclohexa-1,3-dien-1-yl]-diphenylsulfanium?
The IUPAC name of [4-(adamantane-1-carbonyloxy)-3,5-dimethylcyclohexa-1,3-dien-1-yl]-diphenylsulfanium (CID 140655033) is [4-(adamantane-1-carbonyloxy)-3,5-dimethylcyclohexa-1,3-dien-1-yl]-diphenylsulfanium.
What is the SMILES notation for [4-(adamantane-1-carbonyloxy)-3,5-dimethylcyclohexa-1,3-dien-1-yl]-diphenylsulfanium?
The canonical SMILES for [4-(adamantane-1-carbonyloxy)-3,5-dimethylcyclohexa-1,3-dien-1-yl]-diphenylsulfanium is CC1=C(OC(=O)C23CC4CC(CC(C4)C2)C3)C(C)CC([S+](c2ccccc2)c2ccccc2)=C1.
What is the InChIKey of [4-(adamantane-1-carbonyloxy)-3,5-dimethylcyclohexa-1,3-dien-1-yl]-diphenylsulfanium?
The InChIKey is ZDACTIVTALIQRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H35O2S/c1-21-13-28(34(26-9-5-3-6-10-26)27-11-7-4-8-12-27)14-22(2)29(21)33-30(32)31-18-23-15-24(19-31)17-25(16-23)20-31/h3-13,22-25H,14-20H2,1-2H3/q+1.
What are the key properties of [4-(adamantane-1-carbonyloxy)-3,5-dimethylcyclohexa-1,3-dien-1-yl]-diphenylsulfanium?
[4-(adamantane-1-carbonyloxy)-3,5-dimethylcyclohexa-1,3-dien-1-yl]-diphenylsulfanium has a molecular weight of 471.69 g/mol, XLogP of 7.68, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(adamantane-1-carbonyloxy)-3,5-dimethylcyclohexa-1,3-dien-1-yl]-diphenylsulfanium is sourced from PubChem (CID 140655033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).