3-benzylsulfanyl-6-(3-methylbutyl)-6-phenyloxane-2,4-dione

C23H26O3S — CID 54229423

IUPAC3-benzylsulfanyl-6-(3-methylbutyl)-6-phenyloxane-2,4-dione
SMILESCC(C)CCC1(c2ccccc2)CC(=O)C(SCc2ccccc2)C(=O)O1
InChIInChI=1S/C23H26O3S/c1-17(2)13-14-23(19-11-7-4-8-12-19)15-20(24)21(22(25)26-23)27-16-18-9-5-3-6-10-18/h3-12,17,21H,13-16H2,1-2H3
InChIKeyQIEKVLSEAQCZPM-UHFFFAOYSA-N
MW382.53 g/mol
LogP5.14
Rot. Bonds7

About 3-benzylsulfanyl-6-(3-methylbutyl)-6-phenyloxane-2,4-dione

3-benzylsulfanyl-6-(3-methylbutyl)-6-phenyloxane-2,4-dione (PubChem CID 54229423) has the molecular formula C23H26O3S and a molecular weight of 382.53 g/mol. Its IUPAC name is 3-benzylsulfanyl-6-(3-methylbutyl)-6-phenyloxane-2,4-dione.

Molecular Properties

Compound Name3-benzylsulfanyl-6-(3-methylbutyl)-6-phenyloxane-2,4-dione
PubChem CID54229423
Molecular FormulaC23H26O3S
Molecular Weight382.53 g/mol
Exact Mass382.16
IUPAC Name3-benzylsulfanyl-6-(3-methylbutyl)-6-phenyloxane-2,4-dione
SMILESCC(C)CCC1(c2ccccc2)CC(=O)C(SCc2ccccc2)C(=O)O1
InChIInChI=1S/C23H26O3S/c1-17(2)13-14-23(19-11-7-4-8-12-19)15-20(24)21(22(25)26-23)27-16-18-9-5-3-6-10-18/h3-12,17,21H,13-16H2,1-2H3
InChIKeyQIEKVLSEAQCZPM-UHFFFAOYSA-N
XLogP5.14
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500382.53
LogP ≤ 55.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-benzylsulfanyl-6-(3-methylbutyl)-6-phenyloxane-2,4-dione?
The IUPAC name of 3-benzylsulfanyl-6-(3-methylbutyl)-6-phenyloxane-2,4-dione (CID 54229423) is 3-benzylsulfanyl-6-(3-methylbutyl)-6-phenyloxane-2,4-dione.
What is the SMILES notation for 3-benzylsulfanyl-6-(3-methylbutyl)-6-phenyloxane-2,4-dione?
The canonical SMILES for 3-benzylsulfanyl-6-(3-methylbutyl)-6-phenyloxane-2,4-dione is CC(C)CCC1(c2ccccc2)CC(=O)C(SCc2ccccc2)C(=O)O1.
What is the InChIKey of 3-benzylsulfanyl-6-(3-methylbutyl)-6-phenyloxane-2,4-dione?
The InChIKey is QIEKVLSEAQCZPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26O3S/c1-17(2)13-14-23(19-11-7-4-8-12-19)15-20(24)21(22(25)26-23)27-16-18-9-5-3-6-10-18/h3-12,17,21H,13-16H2,1-2H3.
What are the key properties of 3-benzylsulfanyl-6-(3-methylbutyl)-6-phenyloxane-2,4-dione?
3-benzylsulfanyl-6-(3-methylbutyl)-6-phenyloxane-2,4-dione has a molecular weight of 382.53 g/mol, XLogP of 5.14, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzylsulfanyl-6-(3-methylbutyl)-6-phenyloxane-2,4-dione is sourced from PubChem (CID 54229423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).