3,3-dimethyl-5-[3-(trifluoromethyl)phenyl]-1,4-thiazinane 1-oxide

C13H16F3NOS — CID 66229470

IUPAC3,3-dimethyl-5-[3-(trifluoromethyl)phenyl]-1,4-thiazinane 1-oxide
SMILESCC1(C)CS(=O)CC(c2cccc(C(F)(F)F)c2)N1
InChIInChI=1S/C13H16F3NOS/c1-12(2)8-19(18)7-11(17-12)9-4-3-5-10(6-9)13(14,15)16/h3-6,11,17H,7-8H2,1-2H3
InChIKeyNYCLXKXQQWMABR-UHFFFAOYSA-N
MW291.34 g/mol
LogP2.88
Rot. Bonds1

About 3,3-dimethyl-5-[3-(trifluoromethyl)phenyl]-1,4-thiazinane 1-oxide

3,3-dimethyl-5-[3-(trifluoromethyl)phenyl]-1,4-thiazinane 1-oxide (PubChem CID 66229470) has the molecular formula C13H16F3NOS and a molecular weight of 291.34 g/mol. Its IUPAC name is 3,3-dimethyl-5-[3-(trifluoromethyl)phenyl]-1,4-thiazinane 1-oxide.

Molecular Properties

Compound Name3,3-dimethyl-5-[3-(trifluoromethyl)phenyl]-1,4-thiazinane 1-oxide
PubChem CID66229470
Molecular FormulaC13H16F3NOS
Molecular Weight291.34 g/mol
Exact Mass291.09
IUPAC Name3,3-dimethyl-5-[3-(trifluoromethyl)phenyl]-1,4-thiazinane 1-oxide
SMILESCC1(C)CS(=O)CC(c2cccc(C(F)(F)F)c2)N1
InChIInChI=1S/C13H16F3NOS/c1-12(2)8-19(18)7-11(17-12)9-4-3-5-10(6-9)13(14,15)16/h3-6,11,17H,7-8H2,1-2H3
InChIKeyNYCLXKXQQWMABR-UHFFFAOYSA-N
XLogP2.88
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.34
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3,3-dimethyl-5-[3-(trifluoromethyl)phenyl]thiomorpholine
CID 66228533
(2R)-2-[3-(trifluoromethyl)phenyl]azetidine;hydrochloride
CID 171197302
3,3-dimethyl-4-[3-(trifluoromethyl)phenyl]pyrrolidine
CID 121207524
3-[3-(trifluoromethyl)phenyl]pyrazolidine
CID 105469483
1-methyl-4-[3-(trifluoromethyl)phenyl]imidazolidin-2-one
CID 90179148
(3S,4R)-3-methyl-4-[3-(trifluoromethyl)phenyl]pyrrolidin-3-amine
CID 165476719
7-propan-2-yl-2-[3-(trifluoromethyl)phenyl]-2,3-dihydro-1H-indole
CID 3269433
(4S)-4-[3-(trifluoromethyl)phenyl]-1,3-oxazinan-2-one
CID 171185732
1-cyclopropyl-3-(trifluoromethyl)benzene
CID 12509713
7-methyl-3-[3-(trifluoromethyl)phenyl]-1,4-thiazepane 1,1-dioxide
CID 66230681
8-[3-(trifluoromethyl)phenyl]azocan-2-one
CID 165498887
(2R)-2-[3-(trifluoromethyl)phenyl]piperazine;hydrochloride
CID 171194422

Frequently Asked Questions

What is the IUPAC name of 3,3-dimethyl-5-[3-(trifluoromethyl)phenyl]-1,4-thiazinane 1-oxide?
The IUPAC name of 3,3-dimethyl-5-[3-(trifluoromethyl)phenyl]-1,4-thiazinane 1-oxide (CID 66229470) is 3,3-dimethyl-5-[3-(trifluoromethyl)phenyl]-1,4-thiazinane 1-oxide.
What is the SMILES notation for 3,3-dimethyl-5-[3-(trifluoromethyl)phenyl]-1,4-thiazinane 1-oxide?
The canonical SMILES for 3,3-dimethyl-5-[3-(trifluoromethyl)phenyl]-1,4-thiazinane 1-oxide is CC1(C)CS(=O)CC(c2cccc(C(F)(F)F)c2)N1.
What is the InChIKey of 3,3-dimethyl-5-[3-(trifluoromethyl)phenyl]-1,4-thiazinane 1-oxide?
The InChIKey is NYCLXKXQQWMABR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16F3NOS/c1-12(2)8-19(18)7-11(17-12)9-4-3-5-10(6-9)13(14,15)16/h3-6,11,17H,7-8H2,1-2H3.
What are the key properties of 3,3-dimethyl-5-[3-(trifluoromethyl)phenyl]-1,4-thiazinane 1-oxide?
3,3-dimethyl-5-[3-(trifluoromethyl)phenyl]-1,4-thiazinane 1-oxide has a molecular weight of 291.34 g/mol, XLogP of 2.88, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethyl-5-[3-(trifluoromethyl)phenyl]-1,4-thiazinane 1-oxide is sourced from PubChem (CID 66229470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).