3-benzylsulfanyl-6-butyl-6-phenyloxane-2,4-dione

C22H24O3S — CID 54093663

IUPAC3-benzylsulfanyl-6-butyl-6-phenyloxane-2,4-dione
SMILESCCCCC1(c2ccccc2)CC(=O)C(SCc2ccccc2)C(=O)O1
InChIInChI=1S/C22H24O3S/c1-2-3-14-22(18-12-8-5-9-13-18)15-19(23)20(21(24)25-22)26-16-17-10-6-4-7-11-17/h4-13,20H,2-3,14-16H2,1H3
InChIKeyMVPJEKQXGCAIGL-UHFFFAOYSA-N
MW368.50 g/mol
LogP4.89
Rot. Bonds7

About 3-benzylsulfanyl-6-butyl-6-phenyloxane-2,4-dione

3-benzylsulfanyl-6-butyl-6-phenyloxane-2,4-dione (PubChem CID 54093663) has the molecular formula C22H24O3S and a molecular weight of 368.50 g/mol. Its IUPAC name is 3-benzylsulfanyl-6-butyl-6-phenyloxane-2,4-dione.

Molecular Properties

Compound Name3-benzylsulfanyl-6-butyl-6-phenyloxane-2,4-dione
PubChem CID54093663
Molecular FormulaC22H24O3S
Molecular Weight368.50 g/mol
Exact Mass368.14
IUPAC Name3-benzylsulfanyl-6-butyl-6-phenyloxane-2,4-dione
SMILESCCCCC1(c2ccccc2)CC(=O)C(SCc2ccccc2)C(=O)O1
InChIInChI=1S/C22H24O3S/c1-2-3-14-22(18-12-8-5-9-13-18)15-19(23)20(21(24)25-22)26-16-17-10-6-4-7-11-17/h4-13,20H,2-3,14-16H2,1H3
InChIKeyMVPJEKQXGCAIGL-UHFFFAOYSA-N
XLogP4.89
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.50
LogP ≤ 54.89
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-butyl-6-phenyloxane-2,4-dione?
The IUPAC name of 3-benzylsulfanyl-6-butyl-6-phenyloxane-2,4-dione (CID 54093663) is 3-benzylsulfanyl-6-butyl-6-phenyloxane-2,4-dione.
What is the SMILES notation for 3-benzylsulfanyl-6-butyl-6-phenyloxane-2,4-dione?
The canonical SMILES for 3-benzylsulfanyl-6-butyl-6-phenyloxane-2,4-dione is CCCCC1(c2ccccc2)CC(=O)C(SCc2ccccc2)C(=O)O1.
What is the InChIKey of 3-benzylsulfanyl-6-butyl-6-phenyloxane-2,4-dione?
The InChIKey is MVPJEKQXGCAIGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24O3S/c1-2-3-14-22(18-12-8-5-9-13-18)15-19(23)20(21(24)25-22)26-16-17-10-6-4-7-11-17/h4-13,20H,2-3,14-16H2,1H3.
What are the key properties of 3-benzylsulfanyl-6-butyl-6-phenyloxane-2,4-dione?
3-benzylsulfanyl-6-butyl-6-phenyloxane-2,4-dione has a molecular weight of 368.50 g/mol, XLogP of 4.89, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzylsulfanyl-6-butyl-6-phenyloxane-2,4-dione is sourced from PubChem (CID 54093663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).