2,2-dimethyl-3-(oxiran-2-yl)-6-(trifluoromethylsulfanyl)-3,4-dihydrochromene

C14H15F3O2S — CID 139832437

IUPAC2,2-dimethyl-3-(oxiran-2-yl)-6-(trifluoromethylsulfanyl)-3,4-dihydrochromene
SMILESCC1(C)Oc2ccc(SC(F)(F)F)cc2CC1C1CO1
InChIInChI=1S/C14H15F3O2S/c1-13(2)10(12-7-18-12)6-8-5-9(20-14(15,16)17)3-4-11(8)19-13/h3-5,10,12H,6-7H2,1-2H3
InChIKeyHJVDOWKBRWZNIV-UHFFFAOYSA-N
MW304.33 g/mol
LogP4.03
Rot. Bonds2

About 2,2-dimethyl-3-(oxiran-2-yl)-6-(trifluoromethylsulfanyl)-3,4-dihydrochromene

2,2-dimethyl-3-(oxiran-2-yl)-6-(trifluoromethylsulfanyl)-3,4-dihydrochromene (PubChem CID 139832437) has the molecular formula C14H15F3O2S and a molecular weight of 304.33 g/mol. Its IUPAC name is 2,2-dimethyl-3-(oxiran-2-yl)-6-(trifluoromethylsulfanyl)-3,4-dihydrochromene.

Molecular Properties

Compound Name2,2-dimethyl-3-(oxiran-2-yl)-6-(trifluoromethylsulfanyl)-3,4-dihydrochromene
PubChem CID139832437
Molecular FormulaC14H15F3O2S
Molecular Weight304.33 g/mol
Exact Mass304.07
IUPAC Name2,2-dimethyl-3-(oxiran-2-yl)-6-(trifluoromethylsulfanyl)-3,4-dihydrochromene
SMILESCC1(C)Oc2ccc(SC(F)(F)F)cc2CC1C1CO1
InChIInChI=1S/C14H15F3O2S/c1-13(2)10(12-7-18-12)6-8-5-9(20-14(15,16)17)3-4-11(8)19-13/h3-5,10,12H,6-7H2,1-2H3
InChIKeyHJVDOWKBRWZNIV-UHFFFAOYSA-N
XLogP4.03
TPSA21.76 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.33
LogP ≤ 54.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-3-(oxiran-2-yl)-6-(trifluoromethylsulfanyl)-3,4-dihydrochromene?
The IUPAC name of 2,2-dimethyl-3-(oxiran-2-yl)-6-(trifluoromethylsulfanyl)-3,4-dihydrochromene (CID 139832437) is 2,2-dimethyl-3-(oxiran-2-yl)-6-(trifluoromethylsulfanyl)-3,4-dihydrochromene.
What is the SMILES notation for 2,2-dimethyl-3-(oxiran-2-yl)-6-(trifluoromethylsulfanyl)-3,4-dihydrochromene?
The canonical SMILES for 2,2-dimethyl-3-(oxiran-2-yl)-6-(trifluoromethylsulfanyl)-3,4-dihydrochromene is CC1(C)Oc2ccc(SC(F)(F)F)cc2CC1C1CO1.
What is the InChIKey of 2,2-dimethyl-3-(oxiran-2-yl)-6-(trifluoromethylsulfanyl)-3,4-dihydrochromene?
The InChIKey is HJVDOWKBRWZNIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15F3O2S/c1-13(2)10(12-7-18-12)6-8-5-9(20-14(15,16)17)3-4-11(8)19-13/h3-5,10,12H,6-7H2,1-2H3.
What are the key properties of 2,2-dimethyl-3-(oxiran-2-yl)-6-(trifluoromethylsulfanyl)-3,4-dihydrochromene?
2,2-dimethyl-3-(oxiran-2-yl)-6-(trifluoromethylsulfanyl)-3,4-dihydrochromene has a molecular weight of 304.33 g/mol, XLogP of 4.03, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-3-(oxiran-2-yl)-6-(trifluoromethylsulfanyl)-3,4-dihydrochromene is sourced from PubChem (CID 139832437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).