ethane;2-(methoxymethyl)-4-phenyl-6-(trifluoromethyl)-4H-thiopyran

C16H19F3OS — CID 143524396

IUPACethane;2-(methoxymethyl)-4-phenyl-6-(trifluoromethyl)-4H-thiopyran
SMILESCC.COCC1=CC(c2ccccc2)C=C(C(F)(F)F)S1
InChIInChI=1S/C14H13F3OS.C2H6/c1-18-9-12-7-11(10-5-3-2-4-6-10)8-13(19-12)14(15,16)17;1-2/h2-8,11H,9H2,1H3;1-2H3
InChIKeyBTSWCEXTJVCQDJ-UHFFFAOYSA-N
MW316.39 g/mol
LogP5.52
Rot. Bonds3

About ethane;2-(methoxymethyl)-4-phenyl-6-(trifluoromethyl)-4H-thiopyran

ethane;2-(methoxymethyl)-4-phenyl-6-(trifluoromethyl)-4H-thiopyran (PubChem CID 143524396) has the molecular formula C16H19F3OS and a molecular weight of 316.39 g/mol. Its IUPAC name is ethane;2-(methoxymethyl)-4-phenyl-6-(trifluoromethyl)-4H-thiopyran.

Molecular Properties

Compound Nameethane;2-(methoxymethyl)-4-phenyl-6-(trifluoromethyl)-4H-thiopyran
PubChem CID143524396
Molecular FormulaC16H19F3OS
Molecular Weight316.39 g/mol
Exact Mass316.11
IUPAC Nameethane;2-(methoxymethyl)-4-phenyl-6-(trifluoromethyl)-4H-thiopyran
SMILESCC.COCC1=CC(c2ccccc2)C=C(C(F)(F)F)S1
InChIInChI=1S/C14H13F3OS.C2H6/c1-18-9-12-7-11(10-5-3-2-4-6-10)8-13(19-12)14(15,16)17;1-2/h2-8,11H,9H2,1H3;1-2H3
InChIKeyBTSWCEXTJVCQDJ-UHFFFAOYSA-N
XLogP5.52
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500316.39
LogP ≤ 55.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

[3-Tert-butylperoxy-1-phenyl-2-(trifluoromethylsulfanyl)prop-1-enyl]benzene
CID 178251943
1-fluoro-4-[2-[4-[(E)-3-methoxyprop-1-enyl]cyclohexyl]ethyl]benzene
CID 19097885
1-[4-[(E)-3-methoxyprop-1-enyl]cyclohexyl]-4-[4-(trifluoromethyl)phenyl]benzene
CID 19097889
1-[4-[4-[(E)-3-methoxyprop-1-enyl]cyclohexyl]cyclohexyl]-4-(trifluoromethyl)benzene
CID 19097894
1-fluoro-4-[4-[(E)-3-methoxyprop-1-enyl]cyclohexyl]benzene
CID 19097895
1,2-difluoro-4-[2-[4-[(E)-3-methoxyprop-1-enyl]cyclohexyl]ethyl]benzene
CID 19097910
1-[4-[(E)-3-methoxyprop-1-enyl]cyclohexyl]-4-(trifluoromethyl)benzene
CID 19097932
1-[2-[4-[(E)-3-methoxyprop-1-enyl]cyclohexyl]ethyl]-4-(trifluoromethyl)benzene
CID 19097933
1,2-difluoro-4-[4-[4-[(E)-3-methoxyprop-1-enyl]cyclohexyl]cyclohexyl]benzene
CID 19097941
1,2-difluoro-4-[4-[(E)-3-methoxyprop-1-enyl]cyclohexyl]benzene
CID 19097954
1-[2-[4-[4-[(E)-3-methoxyprop-1-enyl]cyclohexyl]cyclohexyl]ethyl]-4-(trifluoromethyl)benzene
CID 19097968
3-Butyl-3-(difluoromethoxy)-6-phenylcyclohexa-1,4-diene
CID 20092161

Frequently Asked Questions

What is the IUPAC name of ethane;2-(methoxymethyl)-4-phenyl-6-(trifluoromethyl)-4H-thiopyran?
The IUPAC name of ethane;2-(methoxymethyl)-4-phenyl-6-(trifluoromethyl)-4H-thiopyran (CID 143524396) is ethane;2-(methoxymethyl)-4-phenyl-6-(trifluoromethyl)-4H-thiopyran.
What is the SMILES notation for ethane;2-(methoxymethyl)-4-phenyl-6-(trifluoromethyl)-4H-thiopyran?
The canonical SMILES for ethane;2-(methoxymethyl)-4-phenyl-6-(trifluoromethyl)-4H-thiopyran is CC.COCC1=CC(c2ccccc2)C=C(C(F)(F)F)S1.
What is the InChIKey of ethane;2-(methoxymethyl)-4-phenyl-6-(trifluoromethyl)-4H-thiopyran?
The InChIKey is BTSWCEXTJVCQDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13F3OS.C2H6/c1-18-9-12-7-11(10-5-3-2-4-6-10)8-13(19-12)14(15,16)17;1-2/h2-8,11H,9H2,1H3;1-2H3.
What are the key properties of ethane;2-(methoxymethyl)-4-phenyl-6-(trifluoromethyl)-4H-thiopyran?
ethane;2-(methoxymethyl)-4-phenyl-6-(trifluoromethyl)-4H-thiopyran has a molecular weight of 316.39 g/mol, XLogP of 5.52, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;2-(methoxymethyl)-4-phenyl-6-(trifluoromethyl)-4H-thiopyran is sourced from PubChem (CID 143524396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).