2,2-dimethyl-3-[4-(trifluoromethyl)phenyl]sulfanylpropan-1-ol;ethane

C14H21F3OS — CID 144624044

IUPAC2,2-dimethyl-3-[4-(trifluoromethyl)phenyl]sulfanylpropan-1-ol;ethane
SMILESCC.CC(C)(CO)CSc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C12H15F3OS.C2H6/c1-11(2,7-16)8-17-10-5-3-9(4-6-10)12(13,14)15;1-2/h3-6,16H,7-8H2,1-2H3;1-2H3
InChIKeyBIDIJHODEBSYLZ-UHFFFAOYSA-N
MW294.38 g/mol
LogP4.84
Rot. Bonds4

About 2,2-dimethyl-3-[4-(trifluoromethyl)phenyl]sulfanylpropan-1-ol;ethane

2,2-dimethyl-3-[4-(trifluoromethyl)phenyl]sulfanylpropan-1-ol;ethane (PubChem CID 144624044) has the molecular formula C14H21F3OS and a molecular weight of 294.38 g/mol. Its IUPAC name is 2,2-dimethyl-3-[4-(trifluoromethyl)phenyl]sulfanylpropan-1-ol;ethane.

Molecular Properties

Compound Name2,2-dimethyl-3-[4-(trifluoromethyl)phenyl]sulfanylpropan-1-ol;ethane
PubChem CID144624044
Molecular FormulaC14H21F3OS
Molecular Weight294.38 g/mol
Exact Mass294.13
IUPAC Name2,2-dimethyl-3-[4-(trifluoromethyl)phenyl]sulfanylpropan-1-ol;ethane
SMILESCC.CC(C)(CO)CSc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C12H15F3OS.C2H6/c1-11(2,7-16)8-17-10-5-3-9(4-6-10)12(13,14)15;1-2/h3-6,16H,7-8H2,1-2H3;1-2H3
InChIKeyBIDIJHODEBSYLZ-UHFFFAOYSA-N
XLogP4.84
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.38
LogP ≤ 54.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-3-[4-(trifluoromethyl)phenyl]sulfanylpropan-1-ol;ethane?
The IUPAC name of 2,2-dimethyl-3-[4-(trifluoromethyl)phenyl]sulfanylpropan-1-ol;ethane (CID 144624044) is 2,2-dimethyl-3-[4-(trifluoromethyl)phenyl]sulfanylpropan-1-ol;ethane.
What is the SMILES notation for 2,2-dimethyl-3-[4-(trifluoromethyl)phenyl]sulfanylpropan-1-ol;ethane?
The canonical SMILES for 2,2-dimethyl-3-[4-(trifluoromethyl)phenyl]sulfanylpropan-1-ol;ethane is CC.CC(C)(CO)CSc1ccc(C(F)(F)F)cc1.
What is the InChIKey of 2,2-dimethyl-3-[4-(trifluoromethyl)phenyl]sulfanylpropan-1-ol;ethane?
The InChIKey is BIDIJHODEBSYLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15F3OS.C2H6/c1-11(2,7-16)8-17-10-5-3-9(4-6-10)12(13,14)15;1-2/h3-6,16H,7-8H2,1-2H3;1-2H3.
What are the key properties of 2,2-dimethyl-3-[4-(trifluoromethyl)phenyl]sulfanylpropan-1-ol;ethane?
2,2-dimethyl-3-[4-(trifluoromethyl)phenyl]sulfanylpropan-1-ol;ethane has a molecular weight of 294.38 g/mol, XLogP of 4.84, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-3-[4-(trifluoromethyl)phenyl]sulfanylpropan-1-ol;ethane is sourced from PubChem (CID 144624044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).