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

C13H17F2NOS — CID 66226934

IUPAC3-[4-(difluoromethoxy)phenyl]-7-methyl-1,4-thiazepane
SMILESCC1CCNC(c2ccc(OC(F)F)cc2)CS1
InChIInChI=1S/C13H17F2NOS/c1-9-6-7-16-12(8-18-9)10-2-4-11(5-3-10)17-13(14)15/h2-5,9,12-13,16H,6-8H2,1H3
InChIKeyDGPNSBBNHMUEPJ-UHFFFAOYSA-N
MW273.35 g/mol
LogP3.44
Rot. Bonds3

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

3-[4-(difluoromethoxy)phenyl]-7-methyl-1,4-thiazepane (PubChem CID 66226934) has the molecular formula C13H17F2NOS and a molecular weight of 273.35 g/mol. Its IUPAC name is 3-[4-(difluoromethoxy)phenyl]-7-methyl-1,4-thiazepane.

Molecular Properties

Compound Name3-[4-(difluoromethoxy)phenyl]-7-methyl-1,4-thiazepane
PubChem CID66226934
Molecular FormulaC13H17F2NOS
Molecular Weight273.35 g/mol
Exact Mass273.10
IUPAC Name3-[4-(difluoromethoxy)phenyl]-7-methyl-1,4-thiazepane
SMILESCC1CCNC(c2ccc(OC(F)F)cc2)CS1
InChIInChI=1S/C13H17F2NOS/c1-9-6-7-16-12(8-18-9)10-2-4-11(5-3-10)17-13(14)15/h2-5,9,12-13,16H,6-8H2,1H3
InChIKeyDGPNSBBNHMUEPJ-UHFFFAOYSA-N
XLogP3.44
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.35
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

5-[4-(difluoromethoxy)phenyl]-2-methylthiomorpholine
CID 66243086
3-(3-chloro-4-fluorophenyl)-7-methyl-1,4-thiazepane
CID 66226046
3-[4-(difluoromethoxy)phenyl]-5-methyl-1,4-thiazepane
CID 66235114
2-[4-(difluoromethoxy)phenyl]-1,3-thiazinane
CID 66217767
7-methyl-3-(5-methylfuran-2-yl)-1,4-thiazepane
CID 66226039
(2S)-2-(4-propan-2-yloxyphenyl)pyrrolidine
CID 66518885
3-[4-(difluoromethoxy)phenyl]-1,4-thiazepane 1-oxide
CID 66219757
3-(5-fluoro-2-pyridinyl)-7-methyl-1,4-thiazepane
CID 83128831
7-methyl-3-(5-methylthiophen-2-yl)-1,4-thiazepane
CID 66226719
3-[4-(difluoromethoxy)phenyl]-5-methyl-1,4-thiazinane 1,1-dioxide
CID 66218686
1-[4-(difluoromethoxy)phenyl]-3-methylpiperazine
CID 64925028
3-[4-(difluoromethoxy)phenyl]piperidine
CID 117326655

Frequently Asked Questions

What is the IUPAC name of 3-[4-(difluoromethoxy)phenyl]-7-methyl-1,4-thiazepane?
The IUPAC name of 3-[4-(difluoromethoxy)phenyl]-7-methyl-1,4-thiazepane (CID 66226934) is 3-[4-(difluoromethoxy)phenyl]-7-methyl-1,4-thiazepane.
What is the SMILES notation for 3-[4-(difluoromethoxy)phenyl]-7-methyl-1,4-thiazepane?
The canonical SMILES for 3-[4-(difluoromethoxy)phenyl]-7-methyl-1,4-thiazepane is CC1CCNC(c2ccc(OC(F)F)cc2)CS1.
What is the InChIKey of 3-[4-(difluoromethoxy)phenyl]-7-methyl-1,4-thiazepane?
The InChIKey is DGPNSBBNHMUEPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17F2NOS/c1-9-6-7-16-12(8-18-9)10-2-4-11(5-3-10)17-13(14)15/h2-5,9,12-13,16H,6-8H2,1H3.
What are the key properties of 3-[4-(difluoromethoxy)phenyl]-7-methyl-1,4-thiazepane?
3-[4-(difluoromethoxy)phenyl]-7-methyl-1,4-thiazepane has a molecular weight of 273.35 g/mol, XLogP of 3.44, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(difluoromethoxy)phenyl]-7-methyl-1,4-thiazepane is sourced from PubChem (CID 66226934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).