[(2R)-2-benzyl-2-methyl-5-oxothiophen-3-yl] ethyl carbonate

C15H16O4S — CID 10356991

IUPAC[(2R)-2-benzyl-2-methyl-5-oxothiophen-3-yl] ethyl carbonate
SMILESCCOC(=O)OC1=CC(=O)S[C@]1(C)Cc1ccccc1
InChIInChI=1S/C15H16O4S/c1-3-18-14(17)19-12-9-13(16)20-15(12,2)10-11-7-5-4-6-8-11/h4-9H,3,10H2,1-2H3/t15-/m1/s1
InChIKeyBKHGOAQOQSETKH-OAHLLOKOSA-N
MW292.36 g/mol
LogP3.32
Rot. Bonds4

About [(2R)-2-benzyl-2-methyl-5-oxothiophen-3-yl] ethyl carbonate

[(2R)-2-benzyl-2-methyl-5-oxothiophen-3-yl] ethyl carbonate (PubChem CID 10356991) has the molecular formula C15H16O4S and a molecular weight of 292.36 g/mol. Its IUPAC name is [(2R)-2-benzyl-2-methyl-5-oxothiophen-3-yl] ethyl carbonate.

Molecular Properties

Compound Name[(2R)-2-benzyl-2-methyl-5-oxothiophen-3-yl] ethyl carbonate
PubChem CID10356991
Molecular FormulaC15H16O4S
Molecular Weight292.36 g/mol
Exact Mass292.08
IUPAC Name[(2R)-2-benzyl-2-methyl-5-oxothiophen-3-yl] ethyl carbonate
SMILESCCOC(=O)OC1=CC(=O)S[C@]1(C)Cc1ccccc1
InChIInChI=1S/C15H16O4S/c1-3-18-14(17)19-12-9-13(16)20-15(12,2)10-11-7-5-4-6-8-11/h4-9H,3,10H2,1-2H3/t15-/m1/s1
InChIKeyBKHGOAQOQSETKH-OAHLLOKOSA-N
XLogP3.32
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.36
LogP ≤ 53.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(2R)-2-benzyl-2-methyl-5-oxothiophen-3-yl] ethyl carbonate?
The IUPAC name of [(2R)-2-benzyl-2-methyl-5-oxothiophen-3-yl] ethyl carbonate (CID 10356991) is [(2R)-2-benzyl-2-methyl-5-oxothiophen-3-yl] ethyl carbonate.
What is the SMILES notation for [(2R)-2-benzyl-2-methyl-5-oxothiophen-3-yl] ethyl carbonate?
The canonical SMILES for [(2R)-2-benzyl-2-methyl-5-oxothiophen-3-yl] ethyl carbonate is CCOC(=O)OC1=CC(=O)S[C@]1(C)Cc1ccccc1.
What is the InChIKey of [(2R)-2-benzyl-2-methyl-5-oxothiophen-3-yl] ethyl carbonate?
The InChIKey is BKHGOAQOQSETKH-OAHLLOKOSA-N. The full InChI is InChI=1S/C15H16O4S/c1-3-18-14(17)19-12-9-13(16)20-15(12,2)10-11-7-5-4-6-8-11/h4-9H,3,10H2,1-2H3/t15-/m1/s1.
What are the key properties of [(2R)-2-benzyl-2-methyl-5-oxothiophen-3-yl] ethyl carbonate?
[(2R)-2-benzyl-2-methyl-5-oxothiophen-3-yl] ethyl carbonate has a molecular weight of 292.36 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 [(2R)-2-benzyl-2-methyl-5-oxothiophen-3-yl] ethyl carbonate is sourced from PubChem (CID 10356991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).