5-methyl-3-[4-(trifluoromethoxy)phenyl]-1,4-thiazepane 1-oxide

C13H16F3NO2S — CID 66234430

IUPAC5-methyl-3-[4-(trifluoromethoxy)phenyl]-1,4-thiazepane 1-oxide
SMILESCC1CCS(=O)CC(c2ccc(OC(F)(F)F)cc2)N1
InChIInChI=1S/C13H16F3NO2S/c1-9-6-7-20(18)8-12(17-9)10-2-4-11(5-3-10)19-13(14,15)16/h2-5,9,12,17H,6-8H2,1H3
InChIKeyLAOZVMXPEDMFQM-UHFFFAOYSA-N
MW307.34 g/mol
LogP2.76
Rot. Bonds2

About 5-methyl-3-[4-(trifluoromethoxy)phenyl]-1,4-thiazepane 1-oxide

5-methyl-3-[4-(trifluoromethoxy)phenyl]-1,4-thiazepane 1-oxide (PubChem CID 66234430) has the molecular formula C13H16F3NO2S and a molecular weight of 307.34 g/mol. Its IUPAC name is 5-methyl-3-[4-(trifluoromethoxy)phenyl]-1,4-thiazepane 1-oxide.

Molecular Properties

Compound Name5-methyl-3-[4-(trifluoromethoxy)phenyl]-1,4-thiazepane 1-oxide
PubChem CID66234430
Molecular FormulaC13H16F3NO2S
Molecular Weight307.34 g/mol
Exact Mass307.09
IUPAC Name5-methyl-3-[4-(trifluoromethoxy)phenyl]-1,4-thiazepane 1-oxide
SMILESCC1CCS(=O)CC(c2ccc(OC(F)(F)F)cc2)N1
InChIInChI=1S/C13H16F3NO2S/c1-9-6-7-20(18)8-12(17-9)10-2-4-11(5-3-10)19-13(14,15)16/h2-5,9,12,17H,6-8H2,1H3
InChIKeyLAOZVMXPEDMFQM-UHFFFAOYSA-N
XLogP2.76
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.34
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-methyl-3-[4-(trifluoromethoxy)phenyl]-1,4-thiazepane 1-oxide?
The IUPAC name of 5-methyl-3-[4-(trifluoromethoxy)phenyl]-1,4-thiazepane 1-oxide (CID 66234430) is 5-methyl-3-[4-(trifluoromethoxy)phenyl]-1,4-thiazepane 1-oxide.
What is the SMILES notation for 5-methyl-3-[4-(trifluoromethoxy)phenyl]-1,4-thiazepane 1-oxide?
The canonical SMILES for 5-methyl-3-[4-(trifluoromethoxy)phenyl]-1,4-thiazepane 1-oxide is CC1CCS(=O)CC(c2ccc(OC(F)(F)F)cc2)N1.
What is the InChIKey of 5-methyl-3-[4-(trifluoromethoxy)phenyl]-1,4-thiazepane 1-oxide?
The InChIKey is LAOZVMXPEDMFQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16F3NO2S/c1-9-6-7-20(18)8-12(17-9)10-2-4-11(5-3-10)19-13(14,15)16/h2-5,9,12,17H,6-8H2,1H3.
What are the key properties of 5-methyl-3-[4-(trifluoromethoxy)phenyl]-1,4-thiazepane 1-oxide?
5-methyl-3-[4-(trifluoromethoxy)phenyl]-1,4-thiazepane 1-oxide has a molecular weight of 307.34 g/mol, XLogP of 2.76, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-3-[4-(trifluoromethoxy)phenyl]-1,4-thiazepane 1-oxide is sourced from PubChem (CID 66234430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).