[1-(4-methoxyphenyl)-3-oxo-2-benzofuran-1-yl]methyl thiocyanate

C17H13NO3S — CID 138973696

IUPAC[1-(4-methoxyphenyl)-3-oxo-2-benzofuran-1-yl]methyl thiocyanate
SMILESCOc1ccc(C2(CSC#N)OC(=O)c3ccccc32)cc1
InChIInChI=1S/C17H13NO3S/c1-20-13-8-6-12(7-9-13)17(10-22-11-18)15-5-3-2-4-14(15)16(19)21-17/h2-9H,10H2,1H3
InChIKeyAIFYFUFYUKFFBK-UHFFFAOYSA-N
MW311.36 g/mol
LogP3.32
Rot. Bonds4

About [1-(4-methoxyphenyl)-3-oxo-2-benzofuran-1-yl]methyl thiocyanate

[1-(4-methoxyphenyl)-3-oxo-2-benzofuran-1-yl]methyl thiocyanate (PubChem CID 138973696) has the molecular formula C17H13NO3S and a molecular weight of 311.36 g/mol. Its IUPAC name is [1-(4-methoxyphenyl)-3-oxo-2-benzofuran-1-yl]methyl thiocyanate.

Molecular Properties

Compound Name[1-(4-methoxyphenyl)-3-oxo-2-benzofuran-1-yl]methyl thiocyanate
PubChem CID138973696
Molecular FormulaC17H13NO3S
Molecular Weight311.36 g/mol
Exact Mass311.06
IUPAC Name[1-(4-methoxyphenyl)-3-oxo-2-benzofuran-1-yl]methyl thiocyanate
SMILESCOc1ccc(C2(CSC#N)OC(=O)c3ccccc32)cc1
InChIInChI=1S/C17H13NO3S/c1-20-13-8-6-12(7-9-13)17(10-22-11-18)15-5-3-2-4-14(15)16(19)21-17/h2-9H,10H2,1H3
InChIKeyAIFYFUFYUKFFBK-UHFFFAOYSA-N
XLogP3.32
TPSA59.32 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.36
LogP ≤ 53.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}

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Related Compounds

Butanoic acid, 1,1'-((3-oxo-1(3H)-isobenzofuranylidene)di-4,1-phenylene) ester
CID 98158
6-(3-phenylpropoxy)-3H-2-benzofuran-1-one
CID 20331466
3-[(4-methylphenoxy)methylene]-2-benzofuran-1(3H)-one
CID 901820
3-((4-Methoxyphenyl)methylene)phthalide
CID 678308
6-[(4-methylphenyl)methoxy]-3H-2-benzofuran-1-one
CID 71559781
6-(2-phenylethoxy)-3H-2-benzofuran-1-one
CID 71559912
6-[2-(4-methylphenyl)ethoxy]-3H-2-benzofuran-1-one
CID 71559915
3,3-Bis(4-acetoxyphenyl)phthalide
CID 226223
Methyl 4-(11-thiocyanatoundecoxy)benzoate
CID 12297162
(3Z)-3-[(4-methoxyphenyl)methylene]-5-methyl-isobenzofuran-1-one
CID 15959102
6-Methoxy-3-methylidene-2-benzofuran-1(3H)-one
CID 45117218
(3-oxo-1H-2-benzofuran-5-yl) (E)-3-(4-methoxyphenyl)prop-2-enoate
CID 155567643

Frequently Asked Questions

What is the IUPAC name of [1-(4-methoxyphenyl)-3-oxo-2-benzofuran-1-yl]methyl thiocyanate?
The IUPAC name of [1-(4-methoxyphenyl)-3-oxo-2-benzofuran-1-yl]methyl thiocyanate (CID 138973696) is [1-(4-methoxyphenyl)-3-oxo-2-benzofuran-1-yl]methyl thiocyanate.
What is the SMILES notation for [1-(4-methoxyphenyl)-3-oxo-2-benzofuran-1-yl]methyl thiocyanate?
The canonical SMILES for [1-(4-methoxyphenyl)-3-oxo-2-benzofuran-1-yl]methyl thiocyanate is COc1ccc(C2(CSC#N)OC(=O)c3ccccc32)cc1.
What is the InChIKey of [1-(4-methoxyphenyl)-3-oxo-2-benzofuran-1-yl]methyl thiocyanate?
The InChIKey is AIFYFUFYUKFFBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13NO3S/c1-20-13-8-6-12(7-9-13)17(10-22-11-18)15-5-3-2-4-14(15)16(19)21-17/h2-9H,10H2,1H3.
What are the key properties of [1-(4-methoxyphenyl)-3-oxo-2-benzofuran-1-yl]methyl thiocyanate?
[1-(4-methoxyphenyl)-3-oxo-2-benzofuran-1-yl]methyl thiocyanate has a molecular weight of 311.36 g/mol, XLogP of 3.32, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(4-methoxyphenyl)-3-oxo-2-benzofuran-1-yl]methyl thiocyanate is sourced from PubChem (CID 138973696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).