2,2-dimethyl-6-(1,1,2,2,2-pentafluoroethylsulfanyl)chromene

C13H11F5OS — CID 19788112

IUPAC2,2-dimethyl-6-(1,1,2,2,2-pentafluoroethylsulfanyl)chromene
SMILESCC1(C)C=Cc2cc(SC(F)(F)C(F)(F)F)ccc2O1
InChIInChI=1S/C13H11F5OS/c1-11(2)6-5-8-7-9(3-4-10(8)19-11)20-13(17,18)12(14,15)16/h3-7H,1-2H3
InChIKeyOPOLTSDEIMYXSN-UHFFFAOYSA-N
MW310.29 g/mol
LogP5.12
Rot. Bonds2

About 2,2-dimethyl-6-(1,1,2,2,2-pentafluoroethylsulfanyl)chromene

2,2-dimethyl-6-(1,1,2,2,2-pentafluoroethylsulfanyl)chromene (PubChem CID 19788112) has the molecular formula C13H11F5OS and a molecular weight of 310.29 g/mol. Its IUPAC name is 2,2-dimethyl-6-(1,1,2,2,2-pentafluoroethylsulfanyl)chromene.

Molecular Properties

Compound Name2,2-dimethyl-6-(1,1,2,2,2-pentafluoroethylsulfanyl)chromene
PubChem CID19788112
Molecular FormulaC13H11F5OS
Molecular Weight310.29 g/mol
Exact Mass310.05
IUPAC Name2,2-dimethyl-6-(1,1,2,2,2-pentafluoroethylsulfanyl)chromene
SMILESCC1(C)C=Cc2cc(SC(F)(F)C(F)(F)F)ccc2O1
InChIInChI=1S/C13H11F5OS/c1-11(2)6-5-8-7-9(3-4-10(8)19-11)20-13(17,18)12(14,15)16/h3-7H,1-2H3
InChIKeyOPOLTSDEIMYXSN-UHFFFAOYSA-N
XLogP5.12
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500310.29
LogP ≤ 55.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-6-(1,1,2,2,2-pentafluoroethylsulfanyl)chromene?
The IUPAC name of 2,2-dimethyl-6-(1,1,2,2,2-pentafluoroethylsulfanyl)chromene (CID 19788112) is 2,2-dimethyl-6-(1,1,2,2,2-pentafluoroethylsulfanyl)chromene.
What is the SMILES notation for 2,2-dimethyl-6-(1,1,2,2,2-pentafluoroethylsulfanyl)chromene?
The canonical SMILES for 2,2-dimethyl-6-(1,1,2,2,2-pentafluoroethylsulfanyl)chromene is CC1(C)C=Cc2cc(SC(F)(F)C(F)(F)F)ccc2O1.
What is the InChIKey of 2,2-dimethyl-6-(1,1,2,2,2-pentafluoroethylsulfanyl)chromene?
The InChIKey is OPOLTSDEIMYXSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11F5OS/c1-11(2)6-5-8-7-9(3-4-10(8)19-11)20-13(17,18)12(14,15)16/h3-7H,1-2H3.
What are the key properties of 2,2-dimethyl-6-(1,1,2,2,2-pentafluoroethylsulfanyl)chromene?
2,2-dimethyl-6-(1,1,2,2,2-pentafluoroethylsulfanyl)chromene has a molecular weight of 310.29 g/mol, XLogP of 5.12, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-6-(1,1,2,2,2-pentafluoroethylsulfanyl)chromene is sourced from PubChem (CID 19788112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).