2-(2-chloro-4-methylphenyl)-1-(1,1-dioxothian-2-yl)-N-ethylethanamine

C16H24ClNO2S — CID 106866668

IUPAC2-(2-chloro-4-methylphenyl)-1-(1,1-dioxothian-2-yl)-N-ethylethanamine
SMILESCCNC(Cc1ccc(C)cc1Cl)C1CCCCS1(=O)=O
InChIInChI=1S/C16H24ClNO2S/c1-3-18-15(16-6-4-5-9-21(16,19)20)11-13-8-7-12(2)10-14(13)17/h7-8,10,15-16,18H,3-6,9,11H2,1-2H3
InChIKeyYCSKWCISYPKCNC-UHFFFAOYSA-N
MW329.89 g/mol
LogP3.14
Rot. Bonds5

About 2-(2-chloro-4-methylphenyl)-1-(1,1-dioxothian-2-yl)-N-ethylethanamine

2-(2-chloro-4-methylphenyl)-1-(1,1-dioxothian-2-yl)-N-ethylethanamine (PubChem CID 106866668) has the molecular formula C16H24ClNO2S and a molecular weight of 329.89 g/mol. Its IUPAC name is 2-(2-chloro-4-methylphenyl)-1-(1,1-dioxothian-2-yl)-N-ethylethanamine.

Molecular Properties

Compound Name2-(2-chloro-4-methylphenyl)-1-(1,1-dioxothian-2-yl)-N-ethylethanamine
PubChem CID106866668
Molecular FormulaC16H24ClNO2S
Molecular Weight329.89 g/mol
Exact Mass329.12
IUPAC Name2-(2-chloro-4-methylphenyl)-1-(1,1-dioxothian-2-yl)-N-ethylethanamine
SMILESCCNC(Cc1ccc(C)cc1Cl)C1CCCCS1(=O)=O
InChIInChI=1S/C16H24ClNO2S/c1-3-18-15(16-6-4-5-9-21(16,19)20)11-13-8-7-12(2)10-14(13)17/h7-8,10,15-16,18H,3-6,9,11H2,1-2H3
InChIKeyYCSKWCISYPKCNC-UHFFFAOYSA-N
XLogP3.14
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.89
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(3-bromophenyl)-1-(1,1-dioxothian-2-yl)-N-ethylethanamine
CID 104519934
2-(2-chloro-4-methylphenyl)-N-ethyl-1-(oxan-2-yl)ethanamine
CID 106866575
2-(2-chloro-4-methylphenyl)-N-ethyl-1-(5-methyloxolan-2-yl)ethanamine
CID 106866357
2-(2,5-dimethylphenyl)-1-(1,1-dioxothian-2-yl)ethanamine
CID 104519961
2-(2-chloro-4-methylphenyl)-1-cyclobutyl-N-methylethanamine
CID 106866254
2-(2-chloro-4-methylphenyl)-N-ethyl-1-(5-methyloxolan-3-yl)ethanamine
CID 106866403
2-(2-chloro-4-methylphenyl)-N-ethyl-1-(2-methyloxolan-3-yl)ethanamine
CID 106866070
[1-(1,1-dioxothian-2-yl)-2-(2-methoxy-5-methylphenyl)ethyl]hydrazine
CID 105292010
N-[1-(1,1-dioxothian-2-yl)-2-(5-methyl-2-pyridinyl)ethyl]propan-1-amine
CID 104520163
1-(1,1-dioxothian-2-yl)-N-ethyl-2-(2-ethyl-1,2,4-triazol-3-yl)ethanamine
CID 105002052
1-cycloheptyl-2-(2,4-dichlorophenyl)-N-ethylethanamine
CID 65398954
1-(1,1-dioxothian-2-yl)-N-ethyloctan-1-amine
CID 115832238

Frequently Asked Questions

What is the IUPAC name of 2-(2-chloro-4-methylphenyl)-1-(1,1-dioxothian-2-yl)-N-ethylethanamine?
The IUPAC name of 2-(2-chloro-4-methylphenyl)-1-(1,1-dioxothian-2-yl)-N-ethylethanamine (CID 106866668) is 2-(2-chloro-4-methylphenyl)-1-(1,1-dioxothian-2-yl)-N-ethylethanamine.
What is the SMILES notation for 2-(2-chloro-4-methylphenyl)-1-(1,1-dioxothian-2-yl)-N-ethylethanamine?
The canonical SMILES for 2-(2-chloro-4-methylphenyl)-1-(1,1-dioxothian-2-yl)-N-ethylethanamine is CCNC(Cc1ccc(C)cc1Cl)C1CCCCS1(=O)=O.
What is the InChIKey of 2-(2-chloro-4-methylphenyl)-1-(1,1-dioxothian-2-yl)-N-ethylethanamine?
The InChIKey is YCSKWCISYPKCNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24ClNO2S/c1-3-18-15(16-6-4-5-9-21(16,19)20)11-13-8-7-12(2)10-14(13)17/h7-8,10,15-16,18H,3-6,9,11H2,1-2H3.
What are the key properties of 2-(2-chloro-4-methylphenyl)-1-(1,1-dioxothian-2-yl)-N-ethylethanamine?
2-(2-chloro-4-methylphenyl)-1-(1,1-dioxothian-2-yl)-N-ethylethanamine has a molecular weight of 329.89 g/mol, XLogP of 3.14, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-chloro-4-methylphenyl)-1-(1,1-dioxothian-2-yl)-N-ethylethanamine is sourced from PubChem (CID 106866668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).