3-[2-(difluoromethoxy)phenyl]-6-methyl-1,4-thiazepane 1,1-dioxide

C13H17F2NO3S — CID 66226181

IUPAC3-[2-(difluoromethoxy)phenyl]-6-methyl-1,4-thiazepane 1,1-dioxide
SMILESCC1CNC(c2ccccc2OC(F)F)CS(=O)(=O)C1
InChIInChI=1S/C13H17F2NO3S/c1-9-6-16-11(8-20(17,18)7-9)10-4-2-3-5-12(10)19-13(14)15/h2-5,9,11,13,16H,6-8H2,1H3
InChIKeyAMLUDDJHSIGCGD-UHFFFAOYSA-N
MW305.35 g/mol
LogP1.98
Rot. Bonds3

About 3-[2-(difluoromethoxy)phenyl]-6-methyl-1,4-thiazepane 1,1-dioxide

3-[2-(difluoromethoxy)phenyl]-6-methyl-1,4-thiazepane 1,1-dioxide (PubChem CID 66226181) has the molecular formula C13H17F2NO3S and a molecular weight of 305.35 g/mol. Its IUPAC name is 3-[2-(difluoromethoxy)phenyl]-6-methyl-1,4-thiazepane 1,1-dioxide.

Molecular Properties

Compound Name3-[2-(difluoromethoxy)phenyl]-6-methyl-1,4-thiazepane 1,1-dioxide
PubChem CID66226181
Molecular FormulaC13H17F2NO3S
Molecular Weight305.35 g/mol
Exact Mass305.09
IUPAC Name3-[2-(difluoromethoxy)phenyl]-6-methyl-1,4-thiazepane 1,1-dioxide
SMILESCC1CNC(c2ccccc2OC(F)F)CS(=O)(=O)C1
InChIInChI=1S/C13H17F2NO3S/c1-9-6-16-11(8-20(17,18)7-9)10-4-2-3-5-12(10)19-13(14)15/h2-5,9,11,13,16H,6-8H2,1H3
InChIKeyAMLUDDJHSIGCGD-UHFFFAOYSA-N
XLogP1.98
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.35
LogP ≤ 51.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-(2-methoxy-5-methylphenyl)-6-methyl-1,4-thiazepane 1,1-dioxide
CID 66226419
6-methyl-3-thiophen-2-yl-1,4-thiazepane 1,1-dioxide
CID 66227089
5-[2-(difluoromethoxy)phenyl]-3,3-dimethyl-1,4-thiazinane 1-oxide
CID 66231103
3-(2-methoxyphenyl)-1,4-thiazepane 1,1-dioxide
CID 66217554
3-[2-(difluoromethoxy)phenyl]-1,4-thiazepane 1-oxide
CID 66217780
(3R)-3-[2-(difluoromethoxy)phenyl]morpholine;hydrochloride
CID 171192805
3-(3-bromophenyl)-6-methyl-1,4-thiazepane 1,1-dioxide
CID 66227087
2-[2-(difluoromethoxy)phenyl]-3-ethylimidazolidin-4-one
CID 115282046
5-[2-(1,1-dioxothietan-3-yl)oxyphenyl]pyrrolidine-3-carboxylic acid
CID 117496211
3-(3-bromo-4-fluorophenyl)-6-methyl-1,4-thiazepane 1,1-dioxide
CID 66226179
5-(difluoromethoxy)-4-methyl-3-phenyl-1,2,3,4-tetrahydroisoquinoline
CID 64689196
2-[2-(difluoromethoxy)phenyl]-4-methyl-1,3-thiazinane
CID 66233100

Frequently Asked Questions

What is the IUPAC name of 3-[2-(difluoromethoxy)phenyl]-6-methyl-1,4-thiazepane 1,1-dioxide?
The IUPAC name of 3-[2-(difluoromethoxy)phenyl]-6-methyl-1,4-thiazepane 1,1-dioxide (CID 66226181) is 3-[2-(difluoromethoxy)phenyl]-6-methyl-1,4-thiazepane 1,1-dioxide.
What is the SMILES notation for 3-[2-(difluoromethoxy)phenyl]-6-methyl-1,4-thiazepane 1,1-dioxide?
The canonical SMILES for 3-[2-(difluoromethoxy)phenyl]-6-methyl-1,4-thiazepane 1,1-dioxide is CC1CNC(c2ccccc2OC(F)F)CS(=O)(=O)C1.
What is the InChIKey of 3-[2-(difluoromethoxy)phenyl]-6-methyl-1,4-thiazepane 1,1-dioxide?
The InChIKey is AMLUDDJHSIGCGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17F2NO3S/c1-9-6-16-11(8-20(17,18)7-9)10-4-2-3-5-12(10)19-13(14)15/h2-5,9,11,13,16H,6-8H2,1H3.
What are the key properties of 3-[2-(difluoromethoxy)phenyl]-6-methyl-1,4-thiazepane 1,1-dioxide?
3-[2-(difluoromethoxy)phenyl]-6-methyl-1,4-thiazepane 1,1-dioxide has a molecular weight of 305.35 g/mol, XLogP of 1.98, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(difluoromethoxy)phenyl]-6-methyl-1,4-thiazepane 1,1-dioxide is sourced from PubChem (CID 66226181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).