[4-(3-methyl-1-benzothiophen-1-ium-1-yl)phenyl] 2-(4-methylphenyl)propan-2-yl carbonate

C26H25O3S+ — CID 169017295

IUPAC[4-(3-methyl-1-benzothiophen-1-ium-1-yl)phenyl] 2-(4-methylphenyl)propan-2-yl carbonate
SMILESCc1ccc(C(C)(C)OC(=O)Oc2ccc(-[s+]3cc(C)c4ccccc43)cc2)cc1
InChIInChI=1S/C26H25O3S/c1-18-9-11-20(12-10-18)26(3,4)29-25(27)28-21-13-15-22(16-14-21)30-17-19(2)23-7-5-6-8-24(23)30/h5-17H,1-4H3/q+1
InChIKeyCQYCCKRJCQOSMW-UHFFFAOYSA-N
MW417.55 g/mol
LogP7.65
Rot. Bonds4

About [4-(3-methyl-1-benzothiophen-1-ium-1-yl)phenyl] 2-(4-methylphenyl)propan-2-yl carbonate

[4-(3-methyl-1-benzothiophen-1-ium-1-yl)phenyl] 2-(4-methylphenyl)propan-2-yl carbonate (PubChem CID 169017295) has the molecular formula C26H25O3S+ and a molecular weight of 417.55 g/mol. Its IUPAC name is [4-(3-methyl-1-benzothiophen-1-ium-1-yl)phenyl] 2-(4-methylphenyl)propan-2-yl carbonate.

Molecular Properties

Compound Name[4-(3-methyl-1-benzothiophen-1-ium-1-yl)phenyl] 2-(4-methylphenyl)propan-2-yl carbonate
PubChem CID169017295
Molecular FormulaC26H25O3S+
Molecular Weight417.55 g/mol
Exact Mass417.15
IUPAC Name[4-(3-methyl-1-benzothiophen-1-ium-1-yl)phenyl] 2-(4-methylphenyl)propan-2-yl carbonate
SMILESCc1ccc(C(C)(C)OC(=O)Oc2ccc(-[s+]3cc(C)c4ccccc43)cc2)cc1
InChIInChI=1S/C26H25O3S/c1-18-9-11-20(12-10-18)26(3,4)29-25(27)28-21-13-15-22(16-14-21)30-17-19(2)23-7-5-6-8-24(23)30/h5-17H,1-4H3/q+1
InChIKeyCQYCCKRJCQOSMW-UHFFFAOYSA-N
XLogP7.65
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.55
LogP ≤ 57.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-naphthalen-1-ylpropan-2-yl 2-[4-(3-methyl-1-benzothiophen-1-ium-1-yl)phenoxy]acetate
CID 169017826
tert-butyl [4-[2-(4-methylphenyl)propan-2-yl]phenyl] carbonate
CID 20610670
[4-[2-(4-fluorophenyl)propan-2-yloxycarbonyloxy]-3,5-dimethylphenyl]-diphenylsulfanium
CID 169017415
bis(3,5-difluorophenyl)-[4-[2-(4-fluorophenyl)propan-2-yloxycarbonyloxy]phenyl]sulfanium
CID 169017070
tert-butyl [4-(10H-phenothiazin-5-ium-5-yl)phenyl] carbonate
CID 164717635
bis(4-methylphenyl) carbonate;ethane
CID 145416039
[4-[2-[4-[dimethyl-[4-[2-(4-methylphenyl)propan-2-yl]phenoxy]silyl]oxyphenyl]propan-2-yl]phenyl] methyl carbonate
CID 162487614
(4-tert-butyl-2,6-dimethylphenyl) phenyl carbonate;ethane
CID 91381776
[4-[1-(4-methylphenyl)-1-phenylethyl]phenyl] acetate
CID 59408587
methyl acetate;[4-[2-(4-methylphenyl)propan-2-yl]phenyl] benzoate
CID 144741916
[4-(2-chlorophenyl)-2-methylbut-3-yn-2-yl] 2-[2,6-dimethyl-4-(3-methyl-1-benzothiophen-1-ium-1-yl)phenoxy]acetate
CID 169050993
2-cyclohexylbut-3-yn-2-yl 3-(3-methyl-1-benzothiophen-1-ium-1-yl)benzoate
CID 169050915

Frequently Asked Questions

What is the IUPAC name of [4-(3-methyl-1-benzothiophen-1-ium-1-yl)phenyl] 2-(4-methylphenyl)propan-2-yl carbonate?
The IUPAC name of [4-(3-methyl-1-benzothiophen-1-ium-1-yl)phenyl] 2-(4-methylphenyl)propan-2-yl carbonate (CID 169017295) is [4-(3-methyl-1-benzothiophen-1-ium-1-yl)phenyl] 2-(4-methylphenyl)propan-2-yl carbonate.
What is the SMILES notation for [4-(3-methyl-1-benzothiophen-1-ium-1-yl)phenyl] 2-(4-methylphenyl)propan-2-yl carbonate?
The canonical SMILES for [4-(3-methyl-1-benzothiophen-1-ium-1-yl)phenyl] 2-(4-methylphenyl)propan-2-yl carbonate is Cc1ccc(C(C)(C)OC(=O)Oc2ccc(-[s+]3cc(C)c4ccccc43)cc2)cc1.
What is the InChIKey of [4-(3-methyl-1-benzothiophen-1-ium-1-yl)phenyl] 2-(4-methylphenyl)propan-2-yl carbonate?
The InChIKey is CQYCCKRJCQOSMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25O3S/c1-18-9-11-20(12-10-18)26(3,4)29-25(27)28-21-13-15-22(16-14-21)30-17-19(2)23-7-5-6-8-24(23)30/h5-17H,1-4H3/q+1.
What are the key properties of [4-(3-methyl-1-benzothiophen-1-ium-1-yl)phenyl] 2-(4-methylphenyl)propan-2-yl carbonate?
[4-(3-methyl-1-benzothiophen-1-ium-1-yl)phenyl] 2-(4-methylphenyl)propan-2-yl carbonate has a molecular weight of 417.55 g/mol, XLogP of 7.65, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(3-methyl-1-benzothiophen-1-ium-1-yl)phenyl] 2-(4-methylphenyl)propan-2-yl carbonate is sourced from PubChem (CID 169017295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).