dibenzofuran-2-yl 4-phenylsulfanylbutanoate

C22H18O3S — CID 5205509

IUPACdibenzofuran-2-yl 4-phenylsulfanylbutanoate
SMILESO=C(CCCSc1ccccc1)Oc1ccc2oc3ccccc3c2c1
InChIInChI=1S/C22H18O3S/c23-22(11-6-14-26-17-7-2-1-3-8-17)24-16-12-13-21-19(15-16)18-9-4-5-10-20(18)25-21/h1-5,7-10,12-13,15H,6,11,14H2
InChIKeyJVBAJDGGTNHQEM-UHFFFAOYSA-N
MW362.45 g/mol
LogP6.06
Rot. Bonds6

About dibenzofuran-2-yl 4-phenylsulfanylbutanoate

dibenzofuran-2-yl 4-phenylsulfanylbutanoate (PubChem CID 5205509) has the molecular formula C22H18O3S and a molecular weight of 362.45 g/mol. Its IUPAC name is dibenzofuran-2-yl 4-phenylsulfanylbutanoate.

Molecular Properties

Compound Namedibenzofuran-2-yl 4-phenylsulfanylbutanoate
PubChem CID5205509
Molecular FormulaC22H18O3S
Molecular Weight362.45 g/mol
Exact Mass362.10
IUPAC Namedibenzofuran-2-yl 4-phenylsulfanylbutanoate
SMILESO=C(CCCSc1ccccc1)Oc1ccc2oc3ccccc3c2c1
InChIInChI=1S/C22H18O3S/c23-22(11-6-14-26-17-7-2-1-3-8-17)24-16-12-13-21-19(15-16)18-9-4-5-10-20(18)25-21/h1-5,7-10,12-13,15H,6,11,14H2
InChIKeyJVBAJDGGTNHQEM-UHFFFAOYSA-N
XLogP6.06
TPSA39.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500362.45
LogP ≤ 56.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

dibenzofuran-2-yl 4-(4-bromophenoxy)butanoate
CID 3465330
dibenzofuran-2-yl 2-phenoxyacetate
CID 2591809
(4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl) 4-phenylsulfanylbutanoate
CID 22831096
dibenzofuran-2-yl 4-(1,2,4-triazol-1-yl)butanoate
CID 56805508
dibenzofuran-2-yl 2-(4-chlorophenoxy)acetate
CID 5153228
dibenzofuran-2-yl 3-(4-methyl-2-oxo-1,3-thiazol-3-yl)propanoate
CID 55536611
dibenzofuran-2-yl 2-(8-chloronaphthalen-1-yl)sulfanylacetate
CID 5199831
dibenzofuran-2-yl 3-methylbut-2-enoate
CID 30707785
dibenzofuran-2-yl 2-(1-oxophthalazin-2-yl)acetate
CID 55574924
dibenzofuran-2-yl 2-(4-oxo-3H-phthalazin-1-yl)acetate
CID 31304362
2-(6-bromohexoxy)dibenzofuran
CID 102246595
3-dibenzofuran-2-yloxybutanoic acid
CID 43536200

Frequently Asked Questions

What is the IUPAC name of dibenzofuran-2-yl 4-phenylsulfanylbutanoate?
The IUPAC name of dibenzofuran-2-yl 4-phenylsulfanylbutanoate (CID 5205509) is dibenzofuran-2-yl 4-phenylsulfanylbutanoate.
What is the SMILES notation for dibenzofuran-2-yl 4-phenylsulfanylbutanoate?
The canonical SMILES for dibenzofuran-2-yl 4-phenylsulfanylbutanoate is O=C(CCCSc1ccccc1)Oc1ccc2oc3ccccc3c2c1.
What is the InChIKey of dibenzofuran-2-yl 4-phenylsulfanylbutanoate?
The InChIKey is JVBAJDGGTNHQEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18O3S/c23-22(11-6-14-26-17-7-2-1-3-8-17)24-16-12-13-21-19(15-16)18-9-4-5-10-20(18)25-21/h1-5,7-10,12-13,15H,6,11,14H2.
What are the key properties of dibenzofuran-2-yl 4-phenylsulfanylbutanoate?
dibenzofuran-2-yl 4-phenylsulfanylbutanoate has a molecular weight of 362.45 g/mol, XLogP of 6.06, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dibenzofuran-2-yl 4-phenylsulfanylbutanoate is sourced from PubChem (CID 5205509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).