benzyl 2,6-dioxo-6-thiophen-2-ylhexanoate

C17H16O4S — CID 134392621

IUPACbenzyl 2,6-dioxo-6-thiophen-2-ylhexanoate
SMILESO=C(CCCC(=O)c1cccs1)C(=O)OCc1ccccc1
InChIInChI=1S/C17H16O4S/c18-14(16-10-5-11-22-16)8-4-9-15(19)17(20)21-12-13-6-2-1-3-7-13/h1-3,5-7,10-11H,4,8-9,12H2
InChIKeyMCSWRXOYEJEATN-UHFFFAOYSA-N
MW316.38 g/mol
LogP3.41
Rot. Bonds8

About benzyl 2,6-dioxo-6-thiophen-2-ylhexanoate

benzyl 2,6-dioxo-6-thiophen-2-ylhexanoate (PubChem CID 134392621) has the molecular formula C17H16O4S and a molecular weight of 316.38 g/mol. Its IUPAC name is benzyl 2,6-dioxo-6-thiophen-2-ylhexanoate.

Molecular Properties

Compound Namebenzyl 2,6-dioxo-6-thiophen-2-ylhexanoate
PubChem CID134392621
Molecular FormulaC17H16O4S
Molecular Weight316.38 g/mol
Exact Mass316.08
IUPAC Namebenzyl 2,6-dioxo-6-thiophen-2-ylhexanoate
SMILESO=C(CCCC(=O)c1cccs1)C(=O)OCc1ccccc1
InChIInChI=1S/C17H16O4S/c18-14(16-10-5-11-22-16)8-4-9-15(19)17(20)21-12-13-6-2-1-3-7-13/h1-3,5-7,10-11H,4,8-9,12H2
InChIKeyMCSWRXOYEJEATN-UHFFFAOYSA-N
XLogP3.41
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.38
LogP ≤ 53.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

benzyl 4-oxo-4-thiophen-2-ylbutanoate
CID 2358378
benzyl 2,8-dioxo-8-phenyloctanoate
CID 134392623
6-oxo-2-(phenylmethoxycarbonylamino)-6-thiophen-2-ylhexanoic acid
CID 103819688
benzyl 6-amino-2-oxohexanoate
CID 175985284
benzyl 2-oxo-8-phenyloctanoate
CID 18371042
4-amino-1-thiophen-2-ylbutan-1-one
CID 55267003
4-phenoxy-1-thiophen-2-ylbutan-1-one
CID 43793631
benzyl 2-oxodecanoate
CID 18370296
ethyl 5-oxo-5-thiophen-2-ylpentanoate
CID 94259951
dibenzyl 2-[(1S)-3-oxo-1-phenyl-3-thiophen-2-ylpropyl]propanedioate
CID 135055647
5-hydroxy-1-thiophen-2-ylpentan-1-one
CID 102168662
benzyl 2-oxonon-8-enoate
CID 150291557

Frequently Asked Questions

What is the IUPAC name of benzyl 2,6-dioxo-6-thiophen-2-ylhexanoate?
The IUPAC name of benzyl 2,6-dioxo-6-thiophen-2-ylhexanoate (CID 134392621) is benzyl 2,6-dioxo-6-thiophen-2-ylhexanoate.
What is the SMILES notation for benzyl 2,6-dioxo-6-thiophen-2-ylhexanoate?
The canonical SMILES for benzyl 2,6-dioxo-6-thiophen-2-ylhexanoate is O=C(CCCC(=O)c1cccs1)C(=O)OCc1ccccc1.
What is the InChIKey of benzyl 2,6-dioxo-6-thiophen-2-ylhexanoate?
The InChIKey is MCSWRXOYEJEATN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16O4S/c18-14(16-10-5-11-22-16)8-4-9-15(19)17(20)21-12-13-6-2-1-3-7-13/h1-3,5-7,10-11H,4,8-9,12H2.
What are the key properties of benzyl 2,6-dioxo-6-thiophen-2-ylhexanoate?
benzyl 2,6-dioxo-6-thiophen-2-ylhexanoate has a molecular weight of 316.38 g/mol, XLogP of 3.41, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2,6-dioxo-6-thiophen-2-ylhexanoate is sourced from PubChem (CID 134392621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).