1-[4-(2-adamantyloxymethoxy)phenyl]-1-benzothiophen-1-ium

C25H27O2S+ — CID 153282801

IUPAC1-[4-(2-adamantyloxymethoxy)phenyl]-1-benzothiophen-1-ium
SMILESc1ccc2c(c1)cc[s+]2-c1ccc(OCOC2C3CC4CC(C3)CC2C4)cc1
InChIInChI=1S/C25H27O2S/c1-2-4-24-19(3-1)9-10-28(24)23-7-5-22(6-8-23)26-16-27-25-20-12-17-11-18(14-20)15-21(25)13-17/h1-10,17-18,20-21,25H,11-16H2/q+1
InChIKeyFYDKSMSIACNLFW-UHFFFAOYSA-N
MW391.56 g/mol
LogP6.76
Rot. Bonds5

About 1-[4-(2-adamantyloxymethoxy)phenyl]-1-benzothiophen-1-ium

1-[4-(2-adamantyloxymethoxy)phenyl]-1-benzothiophen-1-ium (PubChem CID 153282801) has the molecular formula C25H27O2S+ and a molecular weight of 391.56 g/mol. Its IUPAC name is 1-[4-(2-adamantyloxymethoxy)phenyl]-1-benzothiophen-1-ium.

Molecular Properties

Compound Name1-[4-(2-adamantyloxymethoxy)phenyl]-1-benzothiophen-1-ium
PubChem CID153282801
Molecular FormulaC25H27O2S+
Molecular Weight391.56 g/mol
Exact Mass391.17
IUPAC Name1-[4-(2-adamantyloxymethoxy)phenyl]-1-benzothiophen-1-ium
SMILESc1ccc2c(c1)cc[s+]2-c1ccc(OCOC2C3CC4CC(C3)CC2C4)cc1
InChIInChI=1S/C25H27O2S/c1-2-4-24-19(3-1)9-10-28(24)23-7-5-22(6-8-23)26-16-27-25-20-12-17-11-18(14-20)15-21(25)13-17/h1-10,17-18,20-21,25H,11-16H2/q+1
InChIKeyFYDKSMSIACNLFW-UHFFFAOYSA-N
XLogP6.76
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500391.56
LogP ≤ 56.76
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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Frequently Asked Questions

What is the IUPAC name of 1-[4-(2-adamantyloxymethoxy)phenyl]-1-benzothiophen-1-ium?
The IUPAC name of 1-[4-(2-adamantyloxymethoxy)phenyl]-1-benzothiophen-1-ium (CID 153282801) is 1-[4-(2-adamantyloxymethoxy)phenyl]-1-benzothiophen-1-ium.
What is the SMILES notation for 1-[4-(2-adamantyloxymethoxy)phenyl]-1-benzothiophen-1-ium?
The canonical SMILES for 1-[4-(2-adamantyloxymethoxy)phenyl]-1-benzothiophen-1-ium is c1ccc2c(c1)cc[s+]2-c1ccc(OCOC2C3CC4CC(C3)CC2C4)cc1.
What is the InChIKey of 1-[4-(2-adamantyloxymethoxy)phenyl]-1-benzothiophen-1-ium?
The InChIKey is FYDKSMSIACNLFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27O2S/c1-2-4-24-19(3-1)9-10-28(24)23-7-5-22(6-8-23)26-16-27-25-20-12-17-11-18(14-20)15-21(25)13-17/h1-10,17-18,20-21,25H,11-16H2/q+1.
What are the key properties of 1-[4-(2-adamantyloxymethoxy)phenyl]-1-benzothiophen-1-ium?
1-[4-(2-adamantyloxymethoxy)phenyl]-1-benzothiophen-1-ium has a molecular weight of 391.56 g/mol, XLogP of 6.76, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2-adamantyloxymethoxy)phenyl]-1-benzothiophen-1-ium is sourced from PubChem (CID 153282801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).