[2-(2,5-dimethylphenyl)-2-oxoethyl] azepane-1-carbodithioate

C17H23NOS2 — CID 134066166

IUPAC[2-(2,5-dimethylphenyl)-2-oxoethyl] azepane-1-carbodithioate
SMILESCc1ccc(C)c(C(=O)CSC(=S)N2CCCCCC2)c1
InChIInChI=1S/C17H23NOS2/c1-13-7-8-14(2)15(11-13)16(19)12-21-17(20)18-9-5-3-4-6-10-18/h7-8,11H,3-6,9-10,12H2,1-2H3
InChIKeyBMFGQMGSCNXLGS-UHFFFAOYSA-N
MW321.51 g/mol
LogP4.38
Rot. Bonds3

About [2-(2,5-dimethylphenyl)-2-oxoethyl] azepane-1-carbodithioate

[2-(2,5-dimethylphenyl)-2-oxoethyl] azepane-1-carbodithioate (PubChem CID 134066166) has the molecular formula C17H23NOS2 and a molecular weight of 321.51 g/mol. Its IUPAC name is [2-(2,5-dimethylphenyl)-2-oxoethyl] azepane-1-carbodithioate.

Molecular Properties

Compound Name[2-(2,5-dimethylphenyl)-2-oxoethyl] azepane-1-carbodithioate
PubChem CID134066166
Molecular FormulaC17H23NOS2
Molecular Weight321.51 g/mol
Exact Mass321.12
IUPAC Name[2-(2,5-dimethylphenyl)-2-oxoethyl] azepane-1-carbodithioate
SMILESCc1ccc(C)c(C(=O)CSC(=S)N2CCCCCC2)c1
InChIInChI=1S/C17H23NOS2/c1-13-7-8-14(2)15(11-13)16(19)12-21-17(20)18-9-5-3-4-6-10-18/h7-8,11H,3-6,9-10,12H2,1-2H3
InChIKeyBMFGQMGSCNXLGS-UHFFFAOYSA-N
XLogP4.38
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.51
LogP ≤ 54.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

[2-(2,5-dimethylphenyl)-2-oxoethyl] 4-methylpiperidine-1-carbodithioate
CID 39922899
1-(2,5-dimethylphenyl)-4-piperidin-1-ylbutane-1,4-dione
CID 94101970
[2-(2-hydroxyphenyl)-2-oxoethyl] pyrrolidine-1-carbodithioate
CID 44726089
[2-oxo-2-(5-tricyclo[8.2.2.24,7]hexadeca-1(13),4,6,10(14),11,15-hexaenyl)ethyl] piperidine-1-carbodithioate
CID 132605171
1-(2,5-dimethylphenyl)-2-pyrrolidin-1-ylethane-1,2-dione
CID 82115815
1-(2,5-dimethylphenyl)-3-pyrrolidin-1-ylpropan-1-one
CID 82050255
[2-(2-hydroxy-3,5-diiodophenyl)-2-oxoethyl] piperidine-1-carbodithioate
CID 11763328
2-chloro-1-(2,5-dimethylphenyl)ethanone
CID 2363693
[2-(2,5-dimethylanilino)-2-oxoethyl] 4-methylpiperidine-1-carbodithioate
CID 4665305
[(2S)-1-(2,5-dimethylanilino)-1-oxopropan-2-yl] pyrrolidine-1-carbodithioate
CID 8539310
(2-methylphenyl)methyl piperidine-1-carbodithioate
CID 150033727
2-[[4-benzyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(2,5-dimethylphenyl)ethanone
CID 16515383

Frequently Asked Questions

What is the IUPAC name of [2-(2,5-dimethylphenyl)-2-oxoethyl] azepane-1-carbodithioate?
The IUPAC name of [2-(2,5-dimethylphenyl)-2-oxoethyl] azepane-1-carbodithioate (CID 134066166) is [2-(2,5-dimethylphenyl)-2-oxoethyl] azepane-1-carbodithioate.
What is the SMILES notation for [2-(2,5-dimethylphenyl)-2-oxoethyl] azepane-1-carbodithioate?
The canonical SMILES for [2-(2,5-dimethylphenyl)-2-oxoethyl] azepane-1-carbodithioate is Cc1ccc(C)c(C(=O)CSC(=S)N2CCCCCC2)c1.
What is the InChIKey of [2-(2,5-dimethylphenyl)-2-oxoethyl] azepane-1-carbodithioate?
The InChIKey is BMFGQMGSCNXLGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23NOS2/c1-13-7-8-14(2)15(11-13)16(19)12-21-17(20)18-9-5-3-4-6-10-18/h7-8,11H,3-6,9-10,12H2,1-2H3.
What are the key properties of [2-(2,5-dimethylphenyl)-2-oxoethyl] azepane-1-carbodithioate?
[2-(2,5-dimethylphenyl)-2-oxoethyl] azepane-1-carbodithioate has a molecular weight of 321.51 g/mol, XLogP of 4.38, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2,5-dimethylphenyl)-2-oxoethyl] azepane-1-carbodithioate is sourced from PubChem (CID 134066166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).