3-(4-ethylphenyl)-2-methyl-1,4-thiazepane 1-oxide

C14H21NOS — CID 66218526

IUPAC3-(4-ethylphenyl)-2-methyl-1,4-thiazepane 1-oxide
SMILESCCc1ccc(C2NCCCS(=O)C2C)cc1
InChIInChI=1S/C14H21NOS/c1-3-12-5-7-13(8-6-12)14-11(2)17(16)10-4-9-15-14/h5-8,11,14-15H,3-4,9-10H2,1-2H3
InChIKeyLIXXLPUACSHDDC-UHFFFAOYSA-N
MW251.39 g/mol
LogP2.42
Rot. Bonds2

About 3-(4-ethylphenyl)-2-methyl-1,4-thiazepane 1-oxide

3-(4-ethylphenyl)-2-methyl-1,4-thiazepane 1-oxide (PubChem CID 66218526) has the molecular formula C14H21NOS and a molecular weight of 251.39 g/mol. Its IUPAC name is 3-(4-ethylphenyl)-2-methyl-1,4-thiazepane 1-oxide.

Molecular Properties

Compound Name3-(4-ethylphenyl)-2-methyl-1,4-thiazepane 1-oxide
PubChem CID66218526
Molecular FormulaC14H21NOS
Molecular Weight251.39 g/mol
Exact Mass251.13
IUPAC Name3-(4-ethylphenyl)-2-methyl-1,4-thiazepane 1-oxide
SMILESCCc1ccc(C2NCCCS(=O)C2C)cc1
InChIInChI=1S/C14H21NOS/c1-3-12-5-7-13(8-6-12)14-11(2)17(16)10-4-9-15-14/h5-8,11,14-15H,3-4,9-10H2,1-2H3
InChIKeyLIXXLPUACSHDDC-UHFFFAOYSA-N
XLogP2.42
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.39
LogP ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-(4-ethylphenyl)-2-methyl-1,4-thiazepane 1-oxide?
The IUPAC name of 3-(4-ethylphenyl)-2-methyl-1,4-thiazepane 1-oxide (CID 66218526) is 3-(4-ethylphenyl)-2-methyl-1,4-thiazepane 1-oxide.
What is the SMILES notation for 3-(4-ethylphenyl)-2-methyl-1,4-thiazepane 1-oxide?
The canonical SMILES for 3-(4-ethylphenyl)-2-methyl-1,4-thiazepane 1-oxide is CCc1ccc(C2NCCCS(=O)C2C)cc1.
What is the InChIKey of 3-(4-ethylphenyl)-2-methyl-1,4-thiazepane 1-oxide?
The InChIKey is LIXXLPUACSHDDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NOS/c1-3-12-5-7-13(8-6-12)14-11(2)17(16)10-4-9-15-14/h5-8,11,14-15H,3-4,9-10H2,1-2H3.
What are the key properties of 3-(4-ethylphenyl)-2-methyl-1,4-thiazepane 1-oxide?
3-(4-ethylphenyl)-2-methyl-1,4-thiazepane 1-oxide has a molecular weight of 251.39 g/mol, XLogP of 2.42, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-ethylphenyl)-2-methyl-1,4-thiazepane 1-oxide is sourced from PubChem (CID 66218526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).