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

C12H15F2NO2S — CID 66219757

IUPAC3-[4-(difluoromethoxy)phenyl]-1,4-thiazepane 1-oxide
SMILESO=S1CCCNC(c2ccc(OC(F)F)cc2)C1
InChIInChI=1S/C12H15F2NO2S/c13-12(14)17-10-4-2-9(3-5-10)11-8-18(16)7-1-6-15-11/h2-5,11-12,15H,1,6-8H2
InChIKeyYJDWFQGCLGFBCL-UHFFFAOYSA-N
MW275.32 g/mol
LogP2.07
Rot. Bonds3

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

3-[4-(difluoromethoxy)phenyl]-1,4-thiazepane 1-oxide (PubChem CID 66219757) has the molecular formula C12H15F2NO2S and a molecular weight of 275.32 g/mol. Its IUPAC name is 3-[4-(difluoromethoxy)phenyl]-1,4-thiazepane 1-oxide.

Molecular Properties

Compound Name3-[4-(difluoromethoxy)phenyl]-1,4-thiazepane 1-oxide
PubChem CID66219757
Molecular FormulaC12H15F2NO2S
Molecular Weight275.32 g/mol
Exact Mass275.08
IUPAC Name3-[4-(difluoromethoxy)phenyl]-1,4-thiazepane 1-oxide
SMILESO=S1CCCNC(c2ccc(OC(F)F)cc2)C1
InChIInChI=1S/C12H15F2NO2S/c13-12(14)17-10-4-2-9(3-5-10)11-8-18(16)7-1-6-15-11/h2-5,11-12,15H,1,6-8H2
InChIKeyYJDWFQGCLGFBCL-UHFFFAOYSA-N
XLogP2.07
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.32
LogP ≤ 52.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(difluoromethoxy)phenyl]-1,4-thiazepane 1-oxide?
The IUPAC name of 3-[4-(difluoromethoxy)phenyl]-1,4-thiazepane 1-oxide (CID 66219757) is 3-[4-(difluoromethoxy)phenyl]-1,4-thiazepane 1-oxide.
What is the SMILES notation for 3-[4-(difluoromethoxy)phenyl]-1,4-thiazepane 1-oxide?
The canonical SMILES for 3-[4-(difluoromethoxy)phenyl]-1,4-thiazepane 1-oxide is O=S1CCCNC(c2ccc(OC(F)F)cc2)C1.
What is the InChIKey of 3-[4-(difluoromethoxy)phenyl]-1,4-thiazepane 1-oxide?
The InChIKey is YJDWFQGCLGFBCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15F2NO2S/c13-12(14)17-10-4-2-9(3-5-10)11-8-18(16)7-1-6-15-11/h2-5,11-12,15H,1,6-8H2.
What are the key properties of 3-[4-(difluoromethoxy)phenyl]-1,4-thiazepane 1-oxide?
3-[4-(difluoromethoxy)phenyl]-1,4-thiazepane 1-oxide has a molecular weight of 275.32 g/mol, XLogP of 2.07, 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]-1,4-thiazepane 1-oxide is sourced from PubChem (CID 66219757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).