2-(2,5-dimethylphenyl)-1-(1,1-dioxothian-2-yl)ethanamine

C15H23NO2S — CID 104519961

IUPAC2-(2,5-dimethylphenyl)-1-(1,1-dioxothian-2-yl)ethanamine
SMILESCc1ccc(C)c(CC(N)C2CCCCS2(=O)=O)c1
InChIInChI=1S/C15H23NO2S/c1-11-6-7-12(2)13(9-11)10-14(16)15-5-3-4-8-19(15,17)18/h6-7,9,14-15H,3-5,8,10,16H2,1-2H3
InChIKeyOWQISSHLGJEHGQ-UHFFFAOYSA-N
MW281.42 g/mol
LogP2.14
Rot. Bonds3

About 2-(2,5-dimethylphenyl)-1-(1,1-dioxothian-2-yl)ethanamine

2-(2,5-dimethylphenyl)-1-(1,1-dioxothian-2-yl)ethanamine (PubChem CID 104519961) has the molecular formula C15H23NO2S and a molecular weight of 281.42 g/mol. Its IUPAC name is 2-(2,5-dimethylphenyl)-1-(1,1-dioxothian-2-yl)ethanamine.

Molecular Properties

Compound Name2-(2,5-dimethylphenyl)-1-(1,1-dioxothian-2-yl)ethanamine
PubChem CID104519961
Molecular FormulaC15H23NO2S
Molecular Weight281.42 g/mol
Exact Mass281.14
IUPAC Name2-(2,5-dimethylphenyl)-1-(1,1-dioxothian-2-yl)ethanamine
SMILESCc1ccc(C)c(CC(N)C2CCCCS2(=O)=O)c1
InChIInChI=1S/C15H23NO2S/c1-11-6-7-12(2)13(9-11)10-14(16)15-5-3-4-8-19(15,17)18/h6-7,9,14-15H,3-5,8,10,16H2,1-2H3
InChIKeyOWQISSHLGJEHGQ-UHFFFAOYSA-N
XLogP2.14
TPSA60.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.42
LogP ≤ 52.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

[1-(1,1-dioxothian-2-yl)-2-(2-methoxy-5-methylphenyl)ethyl]hydrazine
CID 105292010
2-(2-bromo-5-fluorophenyl)-1-(1,1-dioxothian-2-yl)ethanamine
CID 115843641
2-(5-chlorothiophen-2-yl)-1-(1,1-dioxothian-2-yl)ethanamine
CID 115841541
2-(2-chloro-4-methylphenyl)-1-(1,1-dioxothian-2-yl)-N-ethylethanamine
CID 106866668
2-(2,5-dimethylphenyl)-1-(4-methylcyclohexyl)ethanamine
CID 63415387
1-cyclobutyl-2-(2,5-dimethylphenyl)-N-methylethanamine
CID 62539513
3-cyclopropyl-1-(2,5-dimethylphenyl)butan-2-amine
CID 83154335
[1-cyclobutyl-2-(2,5-dimethylphenyl)ethyl]hydrazine
CID 105224346
2-(2,5-dimethylphenyl)-1-(thiolan-3-yl)ethanamine
CID 105101180
1-(1,1-dioxothian-2-yl)-2-(4-fluoro-2-methylphenyl)ethanol
CID 115838262
(1,1-dioxothian-2-yl)-(2-fluoro-4,6-dimethylphenyl)methanamine
CID 106883860
2-(2,5-dimethylphenyl)-1-(3-ethylcyclopentyl)ethanamine
CID 65410217

Frequently Asked Questions

What is the IUPAC name of 2-(2,5-dimethylphenyl)-1-(1,1-dioxothian-2-yl)ethanamine?
The IUPAC name of 2-(2,5-dimethylphenyl)-1-(1,1-dioxothian-2-yl)ethanamine (CID 104519961) is 2-(2,5-dimethylphenyl)-1-(1,1-dioxothian-2-yl)ethanamine.
What is the SMILES notation for 2-(2,5-dimethylphenyl)-1-(1,1-dioxothian-2-yl)ethanamine?
The canonical SMILES for 2-(2,5-dimethylphenyl)-1-(1,1-dioxothian-2-yl)ethanamine is Cc1ccc(C)c(CC(N)C2CCCCS2(=O)=O)c1.
What is the InChIKey of 2-(2,5-dimethylphenyl)-1-(1,1-dioxothian-2-yl)ethanamine?
The InChIKey is OWQISSHLGJEHGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23NO2S/c1-11-6-7-12(2)13(9-11)10-14(16)15-5-3-4-8-19(15,17)18/h6-7,9,14-15H,3-5,8,10,16H2,1-2H3.
What are the key properties of 2-(2,5-dimethylphenyl)-1-(1,1-dioxothian-2-yl)ethanamine?
2-(2,5-dimethylphenyl)-1-(1,1-dioxothian-2-yl)ethanamine has a molecular weight of 281.42 g/mol, XLogP of 2.14, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,5-dimethylphenyl)-1-(1,1-dioxothian-2-yl)ethanamine is sourced from PubChem (CID 104519961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).