7-methyl-3-[3-(trifluoromethyl)phenyl]-1,4-thiazepane 1,1-dioxide

C13H16F3NO2S — CID 66230681

IUPAC7-methyl-3-[3-(trifluoromethyl)phenyl]-1,4-thiazepane 1,1-dioxide
SMILESCC1CCNC(c2cccc(C(F)(F)F)c2)CS1(=O)=O
InChIInChI=1S/C13H16F3NO2S/c1-9-5-6-17-12(8-20(9,18)19)10-3-2-4-11(7-10)13(14,15)16/h2-4,7,9,12,17H,5-6,8H2,1H3
InChIKeyYLEBWCUBGWJUNV-UHFFFAOYSA-N
MW307.34 g/mol
LogP2.54
Rot. Bonds1

About 7-methyl-3-[3-(trifluoromethyl)phenyl]-1,4-thiazepane 1,1-dioxide

7-methyl-3-[3-(trifluoromethyl)phenyl]-1,4-thiazepane 1,1-dioxide (PubChem CID 66230681) has the molecular formula C13H16F3NO2S and a molecular weight of 307.34 g/mol. Its IUPAC name is 7-methyl-3-[3-(trifluoromethyl)phenyl]-1,4-thiazepane 1,1-dioxide.

Molecular Properties

Compound Name7-methyl-3-[3-(trifluoromethyl)phenyl]-1,4-thiazepane 1,1-dioxide
PubChem CID66230681
Molecular FormulaC13H16F3NO2S
Molecular Weight307.34 g/mol
Exact Mass307.09
IUPAC Name7-methyl-3-[3-(trifluoromethyl)phenyl]-1,4-thiazepane 1,1-dioxide
SMILESCC1CCNC(c2cccc(C(F)(F)F)c2)CS1(=O)=O
InChIInChI=1S/C13H16F3NO2S/c1-9-5-6-17-12(8-20(9,18)19)10-3-2-4-11(7-10)13(14,15)16/h2-4,7,9,12,17H,5-6,8H2,1H3
InChIKeyYLEBWCUBGWJUNV-UHFFFAOYSA-N
XLogP2.54
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.34
LogP ≤ 52.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(2R)-2-[3-(trifluoromethyl)phenyl]azetidine;hydrochloride
CID 171197302
3-(3,4-dimethylphenyl)-7-methyl-1,4-thiazepane 1,1-dioxide
CID 66231144
2-[3-(trifluoromethyl)phenyl]piperidin-4-amine
CID 117000351
[2-[3-(trifluoromethyl)phenyl]piperidin-4-yl] acetate
CID 174645067
3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-7-methyl-1,4-thiazepane 1,1-dioxide
CID 66229507
(2R)-2-[3-(trifluoromethyl)phenyl]piperazine;hydrochloride
CID 171194422
3-[3-(trifluoromethyl)phenyl]pyrazolidine
CID 105469483
1-cyclopropyl-3-(trifluoromethyl)benzene
CID 12509713
1-methyl-4-[3-(trifluoromethyl)phenyl]imidazolidin-2-one
CID 90179148
1-methyl-4-[3-(trifluoromethyl)phenyl]piperidine
CID 18722963
1-cyclobutyl-3-(trifluoromethyl)benzene
CID 67441515
2-[3-(2-fluoropropan-2-yl)phenyl]piperidine
CID 84687033

Frequently Asked Questions

What is the IUPAC name of 7-methyl-3-[3-(trifluoromethyl)phenyl]-1,4-thiazepane 1,1-dioxide?
The IUPAC name of 7-methyl-3-[3-(trifluoromethyl)phenyl]-1,4-thiazepane 1,1-dioxide (CID 66230681) is 7-methyl-3-[3-(trifluoromethyl)phenyl]-1,4-thiazepane 1,1-dioxide.
What is the SMILES notation for 7-methyl-3-[3-(trifluoromethyl)phenyl]-1,4-thiazepane 1,1-dioxide?
The canonical SMILES for 7-methyl-3-[3-(trifluoromethyl)phenyl]-1,4-thiazepane 1,1-dioxide is CC1CCNC(c2cccc(C(F)(F)F)c2)CS1(=O)=O.
What is the InChIKey of 7-methyl-3-[3-(trifluoromethyl)phenyl]-1,4-thiazepane 1,1-dioxide?
The InChIKey is YLEBWCUBGWJUNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16F3NO2S/c1-9-5-6-17-12(8-20(9,18)19)10-3-2-4-11(7-10)13(14,15)16/h2-4,7,9,12,17H,5-6,8H2,1H3.
What are the key properties of 7-methyl-3-[3-(trifluoromethyl)phenyl]-1,4-thiazepane 1,1-dioxide?
7-methyl-3-[3-(trifluoromethyl)phenyl]-1,4-thiazepane 1,1-dioxide has a molecular weight of 307.34 g/mol, XLogP of 2.54, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-methyl-3-[3-(trifluoromethyl)phenyl]-1,4-thiazepane 1,1-dioxide is sourced from PubChem (CID 66230681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).