5-tert-butyl-2-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-dithiane

C16H21F3S2 — CID 22421088

IUPAC5-tert-butyl-2-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-dithiane
SMILESCC1(c2ccc(C(F)(F)F)cc2)SCC(C(C)(C)C)CS1
InChIInChI=1S/C16H21F3S2/c1-14(2,3)13-9-20-15(4,21-10-13)11-5-7-12(8-6-11)16(17,18)19/h5-8,13H,9-10H2,1-4H3
InChIKeyGAZJOQKRZQBWAQ-UHFFFAOYSA-N
MW334.47 g/mol
LogP6.02
Rot. Bonds1

About 5-tert-butyl-2-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-dithiane

5-tert-butyl-2-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-dithiane (PubChem CID 22421088) has the molecular formula C16H21F3S2 and a molecular weight of 334.47 g/mol. Its IUPAC name is 5-tert-butyl-2-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-dithiane.

Molecular Properties

Compound Name5-tert-butyl-2-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-dithiane
PubChem CID22421088
Molecular FormulaC16H21F3S2
Molecular Weight334.47 g/mol
Exact Mass334.10
IUPAC Name5-tert-butyl-2-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-dithiane
SMILESCC1(c2ccc(C(F)(F)F)cc2)SCC(C(C)(C)C)CS1
InChIInChI=1S/C16H21F3S2/c1-14(2,3)13-9-20-15(4,21-10-13)11-5-7-12(8-6-11)16(17,18)19/h5-8,13H,9-10H2,1-4H3
InChIKeyGAZJOQKRZQBWAQ-UHFFFAOYSA-N
XLogP6.02
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500334.47
LogP ≤ 56.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 5-tert-butyl-2-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-dithiane?
The IUPAC name of 5-tert-butyl-2-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-dithiane (CID 22421088) is 5-tert-butyl-2-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-dithiane.
What is the SMILES notation for 5-tert-butyl-2-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-dithiane?
The canonical SMILES for 5-tert-butyl-2-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-dithiane is CC1(c2ccc(C(F)(F)F)cc2)SCC(C(C)(C)C)CS1.
What is the InChIKey of 5-tert-butyl-2-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-dithiane?
The InChIKey is GAZJOQKRZQBWAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21F3S2/c1-14(2,3)13-9-20-15(4,21-10-13)11-5-7-12(8-6-11)16(17,18)19/h5-8,13H,9-10H2,1-4H3.
What are the key properties of 5-tert-butyl-2-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-dithiane?
5-tert-butyl-2-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-dithiane has a molecular weight of 334.47 g/mol, XLogP of 6.02, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-tert-butyl-2-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-dithiane is sourced from PubChem (CID 22421088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).