3-(4-ethylphenyl)-2,5-dimethyl-1,4-thiazepane 1-oxide

C15H23NOS — CID 66233988

IUPAC3-(4-ethylphenyl)-2,5-dimethyl-1,4-thiazepane 1-oxide
SMILESCCc1ccc(C2NC(C)CCS(=O)C2C)cc1
InChIInChI=1S/C15H23NOS/c1-4-13-5-7-14(8-6-13)15-12(3)18(17)10-9-11(2)16-15/h5-8,11-12,15-16H,4,9-10H2,1-3H3
InChIKeyRMEAMBRIRWCCJS-UHFFFAOYSA-N
MW265.42 g/mol
LogP2.81
Rot. Bonds2

About 3-(4-ethylphenyl)-2,5-dimethyl-1,4-thiazepane 1-oxide

3-(4-ethylphenyl)-2,5-dimethyl-1,4-thiazepane 1-oxide (PubChem CID 66233988) has the molecular formula C15H23NOS and a molecular weight of 265.42 g/mol. Its IUPAC name is 3-(4-ethylphenyl)-2,5-dimethyl-1,4-thiazepane 1-oxide.

Molecular Properties

Compound Name3-(4-ethylphenyl)-2,5-dimethyl-1,4-thiazepane 1-oxide
PubChem CID66233988
Molecular FormulaC15H23NOS
Molecular Weight265.42 g/mol
Exact Mass265.15
IUPAC Name3-(4-ethylphenyl)-2,5-dimethyl-1,4-thiazepane 1-oxide
SMILESCCc1ccc(C2NC(C)CCS(=O)C2C)cc1
InChIInChI=1S/C15H23NOS/c1-4-13-5-7-14(8-6-13)15-12(3)18(17)10-9-11(2)16-15/h5-8,11-12,15-16H,4,9-10H2,1-3H3
InChIKeyRMEAMBRIRWCCJS-UHFFFAOYSA-N
XLogP2.81
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.42
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 3-(4-ethylphenyl)-2,5-dimethyl-1,4-thiazepane 1-oxide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-(4-ethylphenyl)-2-methyl-1,4-thiazepane 1-oxide
CID 66218526
2,5-dimethyl-3-phenyl-1,4-thiazinane 1-oxide
CID 66220159
(2S,4R,6R,8S)-2,4,6,8-tetrakis(4-ethylphenyl)-9-oxa-3,7-diazabicyclo[3.3.1]nonane
CID 100886430
1-ethyl-4-(4-ethylphenyl)imidazolidin-2-one
CID 116980946
1-cyclopropyl-4-ethylbenzene;ethane;methane
CID 176955448
2-(4-ethylphenyl)oxirane
CID 10374595
3-cyclopropyl-2-(4-ethylphenyl)-5-propylimidazolidin-4-one
CID 83242888
5-(4-ethylphenyl)-1,3,2-dioxathiane 2-oxide
CID 89286394
ethane;1-ethyl-4-[4-(4-methylcyclohexyl)cyclohexyl]benzene
CID 144529338
2-(4-ethylphenyl)piperazine
CID 45036830
5-(4-ethylphenyl)imidazolidine-2,4-dione
CID 60693099
5-methyl-3-[4-(trifluoromethoxy)phenyl]-1,4-thiazepane 1-oxide
CID 66234430

Frequently Asked Questions

What is the IUPAC name of 3-(4-ethylphenyl)-2,5-dimethyl-1,4-thiazepane 1-oxide?
The IUPAC name of 3-(4-ethylphenyl)-2,5-dimethyl-1,4-thiazepane 1-oxide (CID 66233988) is 3-(4-ethylphenyl)-2,5-dimethyl-1,4-thiazepane 1-oxide.
What is the SMILES notation for 3-(4-ethylphenyl)-2,5-dimethyl-1,4-thiazepane 1-oxide?
The canonical SMILES for 3-(4-ethylphenyl)-2,5-dimethyl-1,4-thiazepane 1-oxide is CCc1ccc(C2NC(C)CCS(=O)C2C)cc1.
What is the InChIKey of 3-(4-ethylphenyl)-2,5-dimethyl-1,4-thiazepane 1-oxide?
The InChIKey is RMEAMBRIRWCCJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23NOS/c1-4-13-5-7-14(8-6-13)15-12(3)18(17)10-9-11(2)16-15/h5-8,11-12,15-16H,4,9-10H2,1-3H3.
What are the key properties of 3-(4-ethylphenyl)-2,5-dimethyl-1,4-thiazepane 1-oxide?
3-(4-ethylphenyl)-2,5-dimethyl-1,4-thiazepane 1-oxide has a molecular weight of 265.42 g/mol, XLogP of 2.81, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-ethylphenyl)-2,5-dimethyl-1,4-thiazepane 1-oxide is sourced from PubChem (CID 66233988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).