1-ethyl-2-methyl-4-[4-(trifluoromethyl)phenyl]sulfinylbenzene

C16H15F3OS — CID 121366732

IUPAC1-ethyl-2-methyl-4-[4-(trifluoromethyl)phenyl]sulfinylbenzene
SMILESCCc1ccc(S(=O)c2ccc(C(F)(F)F)cc2)cc1C
InChIInChI=1S/C16H15F3OS/c1-3-12-4-7-15(10-11(12)2)21(20)14-8-5-13(6-9-14)16(17,18)19/h4-10H,3H2,1-2H3
InChIKeyXAWUUCZDKUXLKK-UHFFFAOYSA-N
MW312.36 g/mol
LogP4.74
Rot. Bonds3

About 1-ethyl-2-methyl-4-[4-(trifluoromethyl)phenyl]sulfinylbenzene

1-ethyl-2-methyl-4-[4-(trifluoromethyl)phenyl]sulfinylbenzene (PubChem CID 121366732) has the molecular formula C16H15F3OS and a molecular weight of 312.36 g/mol. Its IUPAC name is 1-ethyl-2-methyl-4-[4-(trifluoromethyl)phenyl]sulfinylbenzene.

Molecular Properties

Compound Name1-ethyl-2-methyl-4-[4-(trifluoromethyl)phenyl]sulfinylbenzene
PubChem CID121366732
Molecular FormulaC16H15F3OS
Molecular Weight312.36 g/mol
Exact Mass312.08
IUPAC Name1-ethyl-2-methyl-4-[4-(trifluoromethyl)phenyl]sulfinylbenzene
SMILESCCc1ccc(S(=O)c2ccc(C(F)(F)F)cc2)cc1C
InChIInChI=1S/C16H15F3OS/c1-3-12-4-7-15(10-11(12)2)21(20)14-8-5-13(6-9-14)16(17,18)19/h4-10H,3H2,1-2H3
InChIKeyXAWUUCZDKUXLKK-UHFFFAOYSA-N
XLogP4.74
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.36
LogP ≤ 54.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-methyl-4-[4-(trifluoromethyl)phenyl]sulfinylbenzene?
The IUPAC name of 1-ethyl-2-methyl-4-[4-(trifluoromethyl)phenyl]sulfinylbenzene (CID 121366732) is 1-ethyl-2-methyl-4-[4-(trifluoromethyl)phenyl]sulfinylbenzene.
What is the SMILES notation for 1-ethyl-2-methyl-4-[4-(trifluoromethyl)phenyl]sulfinylbenzene?
The canonical SMILES for 1-ethyl-2-methyl-4-[4-(trifluoromethyl)phenyl]sulfinylbenzene is CCc1ccc(S(=O)c2ccc(C(F)(F)F)cc2)cc1C.
What is the InChIKey of 1-ethyl-2-methyl-4-[4-(trifluoromethyl)phenyl]sulfinylbenzene?
The InChIKey is XAWUUCZDKUXLKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15F3OS/c1-3-12-4-7-15(10-11(12)2)21(20)14-8-5-13(6-9-14)16(17,18)19/h4-10H,3H2,1-2H3.
What are the key properties of 1-ethyl-2-methyl-4-[4-(trifluoromethyl)phenyl]sulfinylbenzene?
1-ethyl-2-methyl-4-[4-(trifluoromethyl)phenyl]sulfinylbenzene has a molecular weight of 312.36 g/mol, XLogP of 4.74, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-methyl-4-[4-(trifluoromethyl)phenyl]sulfinylbenzene is sourced from PubChem (CID 121366732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).