3-benzyl-5-decyl-4-hydroxy-5-methylthiophen-2-one

C22H32O2S — CID 135964443

IUPAC3-benzyl-5-decyl-4-hydroxy-5-methylthiophen-2-one
SMILESCCCCCCCCCCC1(C)SC(=O)C(Cc2ccccc2)=C1O
InChIInChI=1S/C22H32O2S/c1-3-4-5-6-7-8-9-13-16-22(2)20(23)19(21(24)25-22)17-18-14-11-10-12-15-18/h10-12,14-15,23H,3-9,13,16-17H2,1-2H3
InChIKeyPXWWDNCOJBOZIB-UHFFFAOYSA-N
MW360.56 g/mol
LogP6.60
Rot. Bonds11

About 3-benzyl-5-decyl-4-hydroxy-5-methylthiophen-2-one

3-benzyl-5-decyl-4-hydroxy-5-methylthiophen-2-one (PubChem CID 135964443) has the molecular formula C22H32O2S and a molecular weight of 360.56 g/mol. Its IUPAC name is 3-benzyl-5-decyl-4-hydroxy-5-methylthiophen-2-one.

Molecular Properties

Compound Name3-benzyl-5-decyl-4-hydroxy-5-methylthiophen-2-one
PubChem CID135964443
Molecular FormulaC22H32O2S
Molecular Weight360.56 g/mol
Exact Mass360.21
IUPAC Name3-benzyl-5-decyl-4-hydroxy-5-methylthiophen-2-one
SMILESCCCCCCCCCCC1(C)SC(=O)C(Cc2ccccc2)=C1O
InChIInChI=1S/C22H32O2S/c1-3-4-5-6-7-8-9-13-16-22(2)20(23)19(21(24)25-22)17-18-14-11-10-12-15-18/h10-12,14-15,23H,3-9,13,16-17H2,1-2H3
InChIKeyPXWWDNCOJBOZIB-UHFFFAOYSA-N
XLogP6.60
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500360.56
LogP ≤ 56.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-benzyl-5-decyl-4-hydroxy-5-methylthiophen-2-one?
The IUPAC name of 3-benzyl-5-decyl-4-hydroxy-5-methylthiophen-2-one (CID 135964443) is 3-benzyl-5-decyl-4-hydroxy-5-methylthiophen-2-one.
What is the SMILES notation for 3-benzyl-5-decyl-4-hydroxy-5-methylthiophen-2-one?
The canonical SMILES for 3-benzyl-5-decyl-4-hydroxy-5-methylthiophen-2-one is CCCCCCCCCCC1(C)SC(=O)C(Cc2ccccc2)=C1O.
What is the InChIKey of 3-benzyl-5-decyl-4-hydroxy-5-methylthiophen-2-one?
The InChIKey is PXWWDNCOJBOZIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32O2S/c1-3-4-5-6-7-8-9-13-16-22(2)20(23)19(21(24)25-22)17-18-14-11-10-12-15-18/h10-12,14-15,23H,3-9,13,16-17H2,1-2H3.
What are the key properties of 3-benzyl-5-decyl-4-hydroxy-5-methylthiophen-2-one?
3-benzyl-5-decyl-4-hydroxy-5-methylthiophen-2-one has a molecular weight of 360.56 g/mol, XLogP of 6.60, 11 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-5-decyl-4-hydroxy-5-methylthiophen-2-one is sourced from PubChem (CID 135964443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).