(3-methylcyclohex-2-en-1-yl) 5-phenyldibenzothiophen-5-ium-2-carboxylate

C26H23O2S+ — CID 171589727

IUPAC(3-methylcyclohex-2-en-1-yl) 5-phenyldibenzothiophen-5-ium-2-carboxylate
SMILESCC1=CC(OC(=O)c2ccc3c(c2)c2ccccc2[s+]3-c2ccccc2)CCC1
InChIInChI=1S/C26H23O2S/c1-18-8-7-9-20(16-18)28-26(27)19-14-15-25-23(17-19)22-12-5-6-13-24(22)29(25)21-10-3-2-4-11-21/h2-6,10-17,20H,7-9H2,1H3/q+1
InChIKeyCDHYGSDUSWCFQO-UHFFFAOYSA-N
MW399.54 g/mol
LogP7.39
Rot. Bonds3

About (3-methylcyclohex-2-en-1-yl) 5-phenyldibenzothiophen-5-ium-2-carboxylate

(3-methylcyclohex-2-en-1-yl) 5-phenyldibenzothiophen-5-ium-2-carboxylate (PubChem CID 171589727) has the molecular formula C26H23O2S+ and a molecular weight of 399.54 g/mol. Its IUPAC name is (3-methylcyclohex-2-en-1-yl) 5-phenyldibenzothiophen-5-ium-2-carboxylate.

Molecular Properties

Compound Name(3-methylcyclohex-2-en-1-yl) 5-phenyldibenzothiophen-5-ium-2-carboxylate
PubChem CID171589727
Molecular FormulaC26H23O2S+
Molecular Weight399.54 g/mol
Exact Mass399.14
IUPAC Name(3-methylcyclohex-2-en-1-yl) 5-phenyldibenzothiophen-5-ium-2-carboxylate
SMILESCC1=CC(OC(=O)c2ccc3c(c2)c2ccccc2[s+]3-c2ccccc2)CCC1
InChIInChI=1S/C26H23O2S/c1-18-8-7-9-20(16-18)28-26(27)19-14-15-25-23(17-19)22-12-5-6-13-24(22)29(25)21-10-3-2-4-11-21/h2-6,10-17,20H,7-9H2,1H3/q+1
InChIKeyCDHYGSDUSWCFQO-UHFFFAOYSA-N
XLogP7.39
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500399.54
LogP ≤ 57.39
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': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

methyl 5-(4-fluorophenyl)dibenzothiophen-5-ium-2-carboxylate
CID 171589717
dimethyl 5-(4-methylphenyl)dibenzothiophen-5-ium-2,8-dicarboxylate
CID 171589937
methyl 5-[4-(trifluoromethylsulfanyl)phenyl]dibenzothiophen-5-ium-2-carboxylate
CID 171589669
(3-methylcyclohex-2-en-1-yl) 5-ethenyl-2-hydroxybenzoate
CID 174112793
(4,6-difluoro-1-methylinden-1-yl) 5-phenyldibenzothiophen-5-ium-2-carboxylate
CID 171589622
1-[5-(3-fluorophenyl)dibenzothiophen-5-ium-2-yl]ethanone
CID 171589548
methyl 5-[4-[2-[(1-methyl-2,3-dihydroinden-1-yl)oxy]-2-oxoethoxy]phenyl]dibenzothiophen-5-ium-2-carboxylate
CID 171589714
(3-methylcyclohex-2-en-1-yl) formate
CID 87738453
[1-(2-cyclobutylethynyl)cyclobutyl] 4-dibenzothiophen-5-ium-5-ylbenzoate
CID 169051491
[(2E,6E,10E)-3,7,11-trimethylcyclotetradeca-2,6,10-trien-1-yl] acetate
CID 134735458
2-methoxyethyl 4-dibenzothiophen-5-ium-5-ylbenzoate
CID 164746435
1,1,1-trifluoropropan-2-yl 4-dibenzothiophen-5-ium-5-ylbenzoate
CID 171721859

Frequently Asked Questions

What is the IUPAC name of (3-methylcyclohex-2-en-1-yl) 5-phenyldibenzothiophen-5-ium-2-carboxylate?
The IUPAC name of (3-methylcyclohex-2-en-1-yl) 5-phenyldibenzothiophen-5-ium-2-carboxylate (CID 171589727) is (3-methylcyclohex-2-en-1-yl) 5-phenyldibenzothiophen-5-ium-2-carboxylate.
What is the SMILES notation for (3-methylcyclohex-2-en-1-yl) 5-phenyldibenzothiophen-5-ium-2-carboxylate?
The canonical SMILES for (3-methylcyclohex-2-en-1-yl) 5-phenyldibenzothiophen-5-ium-2-carboxylate is CC1=CC(OC(=O)c2ccc3c(c2)c2ccccc2[s+]3-c2ccccc2)CCC1.
What is the InChIKey of (3-methylcyclohex-2-en-1-yl) 5-phenyldibenzothiophen-5-ium-2-carboxylate?
The InChIKey is CDHYGSDUSWCFQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23O2S/c1-18-8-7-9-20(16-18)28-26(27)19-14-15-25-23(17-19)22-12-5-6-13-24(22)29(25)21-10-3-2-4-11-21/h2-6,10-17,20H,7-9H2,1H3/q+1.
What are the key properties of (3-methylcyclohex-2-en-1-yl) 5-phenyldibenzothiophen-5-ium-2-carboxylate?
(3-methylcyclohex-2-en-1-yl) 5-phenyldibenzothiophen-5-ium-2-carboxylate has a molecular weight of 399.54 g/mol, XLogP of 7.39, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3-methylcyclohex-2-en-1-yl) 5-phenyldibenzothiophen-5-ium-2-carboxylate is sourced from PubChem (CID 171589727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).