2,2-dimethyl-3-phenylsulfanyl-3,4-dihydrobenzo[h]chromene-5,6-dione

C21H18O3S — CID 122187684

IUPAC2,2-dimethyl-3-phenylsulfanyl-3,4-dihydrobenzo[h]chromene-5,6-dione
SMILESCC1(C)OC2=C(CC1Sc1ccccc1)C(=O)C(=O)c1ccccc12
InChIInChI=1S/C21H18O3S/c1-21(2)17(25-13-8-4-3-5-9-13)12-16-19(23)18(22)14-10-6-7-11-15(14)20(16)24-21/h3-11,17H,12H2,1-2H3
InChIKeyYPMRQCFLHXEFQA-UHFFFAOYSA-N
MW350.44 g/mol
LogP4.52
Rot. Bonds2

About 2,2-dimethyl-3-phenylsulfanyl-3,4-dihydrobenzo[h]chromene-5,6-dione

2,2-dimethyl-3-phenylsulfanyl-3,4-dihydrobenzo[h]chromene-5,6-dione (PubChem CID 122187684) has the molecular formula C21H18O3S and a molecular weight of 350.44 g/mol. Its IUPAC name is 2,2-dimethyl-3-phenylsulfanyl-3,4-dihydrobenzo[h]chromene-5,6-dione.

Molecular Properties

Compound Name2,2-dimethyl-3-phenylsulfanyl-3,4-dihydrobenzo[h]chromene-5,6-dione
PubChem CID122187684
Molecular FormulaC21H18O3S
Molecular Weight350.44 g/mol
Exact Mass350.10
IUPAC Name2,2-dimethyl-3-phenylsulfanyl-3,4-dihydrobenzo[h]chromene-5,6-dione
SMILESCC1(C)OC2=C(CC1Sc1ccccc1)C(=O)C(=O)c1ccccc12
InChIInChI=1S/C21H18O3S/c1-21(2)17(25-13-8-4-3-5-9-13)12-16-19(23)18(22)14-10-6-7-11-15(14)20(16)24-21/h3-11,17H,12H2,1-2H3
InChIKeyYPMRQCFLHXEFQA-UHFFFAOYSA-N
XLogP4.52
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.44
LogP ≤ 54.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'quinone_D(2)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-3-phenylsulfanyl-3,4-dihydrobenzo[h]chromene-5,6-dione?
The IUPAC name of 2,2-dimethyl-3-phenylsulfanyl-3,4-dihydrobenzo[h]chromene-5,6-dione (CID 122187684) is 2,2-dimethyl-3-phenylsulfanyl-3,4-dihydrobenzo[h]chromene-5,6-dione.
What is the SMILES notation for 2,2-dimethyl-3-phenylsulfanyl-3,4-dihydrobenzo[h]chromene-5,6-dione?
The canonical SMILES for 2,2-dimethyl-3-phenylsulfanyl-3,4-dihydrobenzo[h]chromene-5,6-dione is CC1(C)OC2=C(CC1Sc1ccccc1)C(=O)C(=O)c1ccccc12.
What is the InChIKey of 2,2-dimethyl-3-phenylsulfanyl-3,4-dihydrobenzo[h]chromene-5,6-dione?
The InChIKey is YPMRQCFLHXEFQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18O3S/c1-21(2)17(25-13-8-4-3-5-9-13)12-16-19(23)18(22)14-10-6-7-11-15(14)20(16)24-21/h3-11,17H,12H2,1-2H3.
What are the key properties of 2,2-dimethyl-3-phenylsulfanyl-3,4-dihydrobenzo[h]chromene-5,6-dione?
2,2-dimethyl-3-phenylsulfanyl-3,4-dihydrobenzo[h]chromene-5,6-dione has a molecular weight of 350.44 g/mol, XLogP of 4.52, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-3-phenylsulfanyl-3,4-dihydrobenzo[h]chromene-5,6-dione is sourced from PubChem (CID 122187684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).