2-(4-chlorophenyl)-1-(1,1-dioxothiolan-3-yl)ethanamine

C12H16ClNO2S — CID 64906416

IUPAC2-(4-chlorophenyl)-1-(1,1-dioxothiolan-3-yl)ethanamine
SMILESNC(Cc1ccc(Cl)cc1)C1CCS(=O)(=O)C1
InChIInChI=1S/C12H16ClNO2S/c13-11-3-1-9(2-4-11)7-12(14)10-5-6-17(15,16)8-10/h1-4,10,12H,5-8,14H2
InChIKeyOILYCFNSHATAQW-UHFFFAOYSA-N
MW273.78 g/mol
LogP1.64
Rot. Bonds3

About 2-(4-chlorophenyl)-1-(1,1-dioxothiolan-3-yl)ethanamine

2-(4-chlorophenyl)-1-(1,1-dioxothiolan-3-yl)ethanamine (PubChem CID 64906416) has the molecular formula C12H16ClNO2S and a molecular weight of 273.78 g/mol. Its IUPAC name is 2-(4-chlorophenyl)-1-(1,1-dioxothiolan-3-yl)ethanamine.

Molecular Properties

Compound Name2-(4-chlorophenyl)-1-(1,1-dioxothiolan-3-yl)ethanamine
PubChem CID64906416
Molecular FormulaC12H16ClNO2S
Molecular Weight273.78 g/mol
Exact Mass273.06
IUPAC Name2-(4-chlorophenyl)-1-(1,1-dioxothiolan-3-yl)ethanamine
SMILESNC(Cc1ccc(Cl)cc1)C1CCS(=O)(=O)C1
InChIInChI=1S/C12H16ClNO2S/c13-11-3-1-9(2-4-11)7-12(14)10-5-6-17(15,16)8-10/h1-4,10,12H,5-8,14H2
InChIKeyOILYCFNSHATAQW-UHFFFAOYSA-N
XLogP1.64
TPSA60.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.78
LogP ≤ 51.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(3,4-dichlorophenyl)-1-(1,1-dioxothiolan-3-yl)ethanamine
CID 64905184
3-[1-bromo-2-(4-chlorophenyl)ethyl]thiolane 1,1-dioxide
CID 64904597
3-(4-chlorophenyl)-2-(1,1-dioxothiolan-3-yl)propanoic acid
CID 60794066
1-(1,1-dioxothiolan-3-yl)-2-thiophen-3-ylethanamine
CID 64905789
2-(2-chloro-4-methylphenyl)-1-(1,1-dioxothiolan-3-yl)ethanamine
CID 106867239
2-(2-chloro-4-fluorophenyl)-1-(1,1-dioxothiolan-3-yl)ethanamine
CID 65020242
1-(1,1-dioxothiolan-3-yl)-2-naphthalen-1-ylethanamine
CID 64905999
3-(3-chloro-4-fluorophenyl)-2-(1,1-dioxothiolan-3-yl)propanoic acid
CID 103038706
2-(4-chloro-2-fluorophenyl)-1-(1,1-dioxothiolan-3-yl)-N-methylethanamine
CID 114856740
3-[1-chloro-3-(4-chloro-3-fluorophenyl)propan-2-yl]thiolane 1,1-dioxide
CID 107893118
1-(1,1-dioxothiolan-3-yl)-3-thiophen-3-ylpropan-1-amine
CID 65020401
2-(2,5-dichlorophenyl)-1-(1,1-dioxothiolan-3-yl)ethanol
CID 115336404

Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenyl)-1-(1,1-dioxothiolan-3-yl)ethanamine?
The IUPAC name of 2-(4-chlorophenyl)-1-(1,1-dioxothiolan-3-yl)ethanamine (CID 64906416) is 2-(4-chlorophenyl)-1-(1,1-dioxothiolan-3-yl)ethanamine.
What is the SMILES notation for 2-(4-chlorophenyl)-1-(1,1-dioxothiolan-3-yl)ethanamine?
The canonical SMILES for 2-(4-chlorophenyl)-1-(1,1-dioxothiolan-3-yl)ethanamine is NC(Cc1ccc(Cl)cc1)C1CCS(=O)(=O)C1.
What is the InChIKey of 2-(4-chlorophenyl)-1-(1,1-dioxothiolan-3-yl)ethanamine?
The InChIKey is OILYCFNSHATAQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16ClNO2S/c13-11-3-1-9(2-4-11)7-12(14)10-5-6-17(15,16)8-10/h1-4,10,12H,5-8,14H2.
What are the key properties of 2-(4-chlorophenyl)-1-(1,1-dioxothiolan-3-yl)ethanamine?
2-(4-chlorophenyl)-1-(1,1-dioxothiolan-3-yl)ethanamine has a molecular weight of 273.78 g/mol, XLogP of 1.64, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorophenyl)-1-(1,1-dioxothiolan-3-yl)ethanamine is sourced from PubChem (CID 64906416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).