(4-cyclohexyl-2-methylbut-3-yn-2-yl) 3-(1-benzothiophen-1-ium-1-yl)benzoate

C26H27O2S+ — CID 169050844

IUPAC(4-cyclohexyl-2-methylbut-3-yn-2-yl) 3-(1-benzothiophen-1-ium-1-yl)benzoate
SMILESCC(C)(C#CC1CCCCC1)OC(=O)c1cccc(-[s+]2ccc3ccccc32)c1
InChIInChI=1S/C26H27O2S/c1-26(2,17-15-20-9-4-3-5-10-20)28-25(27)22-12-8-13-23(19-22)29-18-16-21-11-6-7-14-24(21)29/h6-8,11-14,16,18-20H,3-5,9-10H2,1-2H3/q+1
InChIKeyDYBSEVNPECAOSI-UHFFFAOYSA-N
MW403.57 g/mol
LogP7.10
Rot. Bonds3

About (4-cyclohexyl-2-methylbut-3-yn-2-yl) 3-(1-benzothiophen-1-ium-1-yl)benzoate

(4-cyclohexyl-2-methylbut-3-yn-2-yl) 3-(1-benzothiophen-1-ium-1-yl)benzoate (PubChem CID 169050844) has the molecular formula C26H27O2S+ and a molecular weight of 403.57 g/mol. Its IUPAC name is (4-cyclohexyl-2-methylbut-3-yn-2-yl) 3-(1-benzothiophen-1-ium-1-yl)benzoate.

Molecular Properties

Compound Name(4-cyclohexyl-2-methylbut-3-yn-2-yl) 3-(1-benzothiophen-1-ium-1-yl)benzoate
PubChem CID169050844
Molecular FormulaC26H27O2S+
Molecular Weight403.57 g/mol
Exact Mass403.17
IUPAC Name(4-cyclohexyl-2-methylbut-3-yn-2-yl) 3-(1-benzothiophen-1-ium-1-yl)benzoate
SMILESCC(C)(C#CC1CCCCC1)OC(=O)c1cccc(-[s+]2ccc3ccccc32)c1
InChIInChI=1S/C26H27O2S/c1-26(2,17-15-20-9-4-3-5-10-20)28-25(27)22-12-8-13-23(19-22)29-18-16-21-11-6-7-14-24(21)29/h6-8,11-14,16,18-20H,3-5,9-10H2,1-2H3/q+1
InChIKeyDYBSEVNPECAOSI-UHFFFAOYSA-N
XLogP7.10
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500403.57
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': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

2-(3,5-difluorophenyl)propan-2-yl 3-(1-benzothiophen-1-ium-1-yl)benzoate
CID 169017513
2-(3,5-difluorophenyl)but-3-yn-2-yl 3-(1-benzothiophen-1-ium-1-yl)benzoate
CID 169051382
2-(2,5-difluorophenyl)propan-2-yl 3-(1-benzothiophen-1-ium-1-yl)benzoate
CID 169017699
(4-cyclopentyl-2-methylbut-3-yn-2-yl) 2-[2,6-dimethyl-4-(2-methyl-1-benzothiophen-1-ium-1-yl)phenoxy]acetate
CID 169051101
2-cyclohexylbut-3-yn-2-yl 3-(3-methyl-1-benzothiophen-1-ium-1-yl)benzoate
CID 169050915
2-(3-methylcyclopent-2-en-1-yl)but-3-yn-2-yl 4-(1-benzothiophen-1-ium-1-yl)benzoate
CID 169050568
2-(2-fluorophenyl)propan-2-yl 4-(1-benzothiophen-1-ium-1-yl)benzoate
CID 169017446
2-cyclohex-2-en-1-ylbut-3-yn-2-yl 3-(3-methyl-1-benzothiophen-1-ium-1-yl)benzoate
CID 169051047
(4-cyclopentyl-2-methylbut-3-yn-2-yl) 2-(2,6-dimethyl-4-thiophen-1-ium-1-ylphenoxy)acetate
CID 169051309
[3-(2-methyl-4-phenylbut-3-yn-2-yl)oxycarbonylphenyl]-diphenylsulfanium
CID 169051330
(4-cyclopentyl-2-methylbut-3-yn-2-yl) 2-[2,6-dimethyl-4-(thian-1-ium-1-yl)phenoxy]acetate
CID 169051077
2-cyclohexylpropan-2-yl 3-methoxybenzoate
CID 139665824

Frequently Asked Questions

What is the IUPAC name of (4-cyclohexyl-2-methylbut-3-yn-2-yl) 3-(1-benzothiophen-1-ium-1-yl)benzoate?
The IUPAC name of (4-cyclohexyl-2-methylbut-3-yn-2-yl) 3-(1-benzothiophen-1-ium-1-yl)benzoate (CID 169050844) is (4-cyclohexyl-2-methylbut-3-yn-2-yl) 3-(1-benzothiophen-1-ium-1-yl)benzoate.
What is the SMILES notation for (4-cyclohexyl-2-methylbut-3-yn-2-yl) 3-(1-benzothiophen-1-ium-1-yl)benzoate?
The canonical SMILES for (4-cyclohexyl-2-methylbut-3-yn-2-yl) 3-(1-benzothiophen-1-ium-1-yl)benzoate is CC(C)(C#CC1CCCCC1)OC(=O)c1cccc(-[s+]2ccc3ccccc32)c1.
What is the InChIKey of (4-cyclohexyl-2-methylbut-3-yn-2-yl) 3-(1-benzothiophen-1-ium-1-yl)benzoate?
The InChIKey is DYBSEVNPECAOSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27O2S/c1-26(2,17-15-20-9-4-3-5-10-20)28-25(27)22-12-8-13-23(19-22)29-18-16-21-11-6-7-14-24(21)29/h6-8,11-14,16,18-20H,3-5,9-10H2,1-2H3/q+1.
What are the key properties of (4-cyclohexyl-2-methylbut-3-yn-2-yl) 3-(1-benzothiophen-1-ium-1-yl)benzoate?
(4-cyclohexyl-2-methylbut-3-yn-2-yl) 3-(1-benzothiophen-1-ium-1-yl)benzoate has a molecular weight of 403.57 g/mol, XLogP of 7.10, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4-cyclohexyl-2-methylbut-3-yn-2-yl) 3-(1-benzothiophen-1-ium-1-yl)benzoate is sourced from PubChem (CID 169050844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).