3,4-dimethyl-2-phenylsulfanyl-2H-furan-5-one;yttrium

C12H11O2SY- — CID 140674093

IUPAC3,4-dimethyl-2-phenylsulfanyl-2H-furan-5-one;yttrium
SMILESCC1=C(C)C(Sc2cc[c-]cc2)OC1=O.[Y]
InChIInChI=1S/C12H11O2S.Y/c1-8-9(2)12(14-11(8)13)15-10-6-4-3-5-7-10;/h4-7,12H,1-2H3;/q-1;
InChIKeyFDTFWEPHCRKXCV-UHFFFAOYSA-N
MW308.19 g/mol
LogP2.80
Rot. Bonds2

About 3,4-dimethyl-2-phenylsulfanyl-2H-furan-5-one;yttrium

3,4-dimethyl-2-phenylsulfanyl-2H-furan-5-one;yttrium (PubChem CID 140674093) has the molecular formula C12H11O2SY- and a molecular weight of 308.19 g/mol. Its IUPAC name is 3,4-dimethyl-2-phenylsulfanyl-2H-furan-5-one;yttrium.

Molecular Properties

Compound Name3,4-dimethyl-2-phenylsulfanyl-2H-furan-5-one;yttrium
PubChem CID140674093
Molecular FormulaC12H11O2SY-
Molecular Weight308.19 g/mol
Exact Mass307.95
IUPAC Name3,4-dimethyl-2-phenylsulfanyl-2H-furan-5-one;yttrium
SMILESCC1=C(C)C(Sc2cc[c-]cc2)OC1=O.[Y]
InChIInChI=1S/C12H11O2S.Y/c1-8-9(2)12(14-11(8)13)15-10-6-4-3-5-7-10;/h4-7,12H,1-2H3;/q-1;
InChIKeyFDTFWEPHCRKXCV-UHFFFAOYSA-N
XLogP2.80
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.19
LogP ≤ 52.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3,4-dimethyl-2-phenylsulfanyl-2H-furan-5-one;yttrium?
The IUPAC name of 3,4-dimethyl-2-phenylsulfanyl-2H-furan-5-one;yttrium (CID 140674093) is 3,4-dimethyl-2-phenylsulfanyl-2H-furan-5-one;yttrium.
What is the SMILES notation for 3,4-dimethyl-2-phenylsulfanyl-2H-furan-5-one;yttrium?
The canonical SMILES for 3,4-dimethyl-2-phenylsulfanyl-2H-furan-5-one;yttrium is CC1=C(C)C(Sc2cc[c-]cc2)OC1=O.[Y].
What is the InChIKey of 3,4-dimethyl-2-phenylsulfanyl-2H-furan-5-one;yttrium?
The InChIKey is FDTFWEPHCRKXCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11O2S.Y/c1-8-9(2)12(14-11(8)13)15-10-6-4-3-5-7-10;/h4-7,12H,1-2H3;/q-1;.
What are the key properties of 3,4-dimethyl-2-phenylsulfanyl-2H-furan-5-one;yttrium?
3,4-dimethyl-2-phenylsulfanyl-2H-furan-5-one;yttrium has a molecular weight of 308.19 g/mol, XLogP of 2.80, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dimethyl-2-phenylsulfanyl-2H-furan-5-one;yttrium is sourced from PubChem (CID 140674093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).