3-(3-fluoro-4-methoxyphenyl)-5-methyl-1,4-thiazepane 1-oxide

C13H18FNO2S — CID 66232634

IUPAC3-(3-fluoro-4-methoxyphenyl)-5-methyl-1,4-thiazepane 1-oxide
SMILESCOc1ccc(C2CS(=O)CCC(C)N2)cc1F
InChIInChI=1S/C13H18FNO2S/c1-9-5-6-18(16)8-12(15-9)10-3-4-13(17-2)11(14)7-10/h3-4,7,9,12,15H,5-6,8H2,1-2H3
InChIKeyWTDMJWXZMLOOMR-UHFFFAOYSA-N
MW271.36 g/mol
LogP2.01
Rot. Bonds2

About 3-(3-fluoro-4-methoxyphenyl)-5-methyl-1,4-thiazepane 1-oxide

3-(3-fluoro-4-methoxyphenyl)-5-methyl-1,4-thiazepane 1-oxide (PubChem CID 66232634) has the molecular formula C13H18FNO2S and a molecular weight of 271.36 g/mol. Its IUPAC name is 3-(3-fluoro-4-methoxyphenyl)-5-methyl-1,4-thiazepane 1-oxide.

Molecular Properties

Compound Name3-(3-fluoro-4-methoxyphenyl)-5-methyl-1,4-thiazepane 1-oxide
PubChem CID66232634
Molecular FormulaC13H18FNO2S
Molecular Weight271.36 g/mol
Exact Mass271.10
IUPAC Name3-(3-fluoro-4-methoxyphenyl)-5-methyl-1,4-thiazepane 1-oxide
SMILESCOc1ccc(C2CS(=O)CCC(C)N2)cc1F
InChIInChI=1S/C13H18FNO2S/c1-9-5-6-18(16)8-12(15-9)10-3-4-13(17-2)11(14)7-10/h3-4,7,9,12,15H,5-6,8H2,1-2H3
InChIKeyWTDMJWXZMLOOMR-UHFFFAOYSA-N
XLogP2.01
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.36
LogP ≤ 52.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(3-fluoro-4-methoxyphenyl)-5-methyl-1,4-thiazepane 1-oxide?
The IUPAC name of 3-(3-fluoro-4-methoxyphenyl)-5-methyl-1,4-thiazepane 1-oxide (CID 66232634) is 3-(3-fluoro-4-methoxyphenyl)-5-methyl-1,4-thiazepane 1-oxide.
What is the SMILES notation for 3-(3-fluoro-4-methoxyphenyl)-5-methyl-1,4-thiazepane 1-oxide?
The canonical SMILES for 3-(3-fluoro-4-methoxyphenyl)-5-methyl-1,4-thiazepane 1-oxide is COc1ccc(C2CS(=O)CCC(C)N2)cc1F.
What is the InChIKey of 3-(3-fluoro-4-methoxyphenyl)-5-methyl-1,4-thiazepane 1-oxide?
The InChIKey is WTDMJWXZMLOOMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18FNO2S/c1-9-5-6-18(16)8-12(15-9)10-3-4-13(17-2)11(14)7-10/h3-4,7,9,12,15H,5-6,8H2,1-2H3.
What are the key properties of 3-(3-fluoro-4-methoxyphenyl)-5-methyl-1,4-thiazepane 1-oxide?
3-(3-fluoro-4-methoxyphenyl)-5-methyl-1,4-thiazepane 1-oxide has a molecular weight of 271.36 g/mol, XLogP of 2.01, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-fluoro-4-methoxyphenyl)-5-methyl-1,4-thiazepane 1-oxide is sourced from PubChem (CID 66232634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).