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

C12H15Cl2NO2S — CID 64905184

IUPAC2-(3,4-dichlorophenyl)-1-(1,1-dioxothiolan-3-yl)ethanamine
SMILESNC(Cc1ccc(Cl)c(Cl)c1)C1CCS(=O)(=O)C1
InChIInChI=1S/C12H15Cl2NO2S/c13-10-2-1-8(5-11(10)14)6-12(15)9-3-4-18(16,17)7-9/h1-2,5,9,12H,3-4,6-7,15H2
InChIKeyCSIFYPNEGLGPBQ-UHFFFAOYSA-N
MW308.23 g/mol
LogP2.30
Rot. Bonds3

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

2-(3,4-dichlorophenyl)-1-(1,1-dioxothiolan-3-yl)ethanamine (PubChem CID 64905184) has the molecular formula C12H15Cl2NO2S and a molecular weight of 308.23 g/mol. Its IUPAC name is 2-(3,4-dichlorophenyl)-1-(1,1-dioxothiolan-3-yl)ethanamine.

Molecular Properties

Compound Name2-(3,4-dichlorophenyl)-1-(1,1-dioxothiolan-3-yl)ethanamine
PubChem CID64905184
Molecular FormulaC12H15Cl2NO2S
Molecular Weight308.23 g/mol
Exact Mass307.02
IUPAC Name2-(3,4-dichlorophenyl)-1-(1,1-dioxothiolan-3-yl)ethanamine
SMILESNC(Cc1ccc(Cl)c(Cl)c1)C1CCS(=O)(=O)C1
InChIInChI=1S/C12H15Cl2NO2S/c13-10-2-1-8(5-11(10)14)6-12(15)9-3-4-18(16,17)7-9/h1-2,5,9,12H,3-4,6-7,15H2
InChIKeyCSIFYPNEGLGPBQ-UHFFFAOYSA-N
XLogP2.30
TPSA60.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.23
LogP ≤ 52.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(4-chlorophenyl)-1-(1,1-dioxothiolan-3-yl)ethanamine
CID 64906416
3-[1-bromo-3-(3,4-dichlorophenyl)propan-2-yl]thiolane 1,1-dioxide
CID 66048206
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-thiophen-3-ylethanamine
CID 64905789
3-(3-chloro-4-fluorophenyl)-2-(1,1-dioxothiolan-3-yl)propanoic acid
CID 103038706
3-[1-chloro-3-(4-chloro-3-fluorophenyl)propan-2-yl]thiolane 1,1-dioxide
CID 107893118
2-(3,4-dichlorophenyl)-1-(3,5-dimethylcyclohexyl)ethanamine
CID 64729510
2-(3,4-dichlorophenyl)-1-(3,4-dimethylcyclohexyl)ethanamine
CID 64739450
1-(3,4-dichlorophenyl)-3-(1,1-dioxothiolan-3-yl)-N-methylpropan-2-amine
CID 105136564
1-(4-butylcyclohexyl)-2-(3,4-dichlorophenyl)ethanamine
CID 63527651
3-[1-bromo-2-(4-chlorophenyl)ethyl]thiolane 1,1-dioxide
CID 64904597

Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dichlorophenyl)-1-(1,1-dioxothiolan-3-yl)ethanamine?
The IUPAC name of 2-(3,4-dichlorophenyl)-1-(1,1-dioxothiolan-3-yl)ethanamine (CID 64905184) is 2-(3,4-dichlorophenyl)-1-(1,1-dioxothiolan-3-yl)ethanamine.
What is the SMILES notation for 2-(3,4-dichlorophenyl)-1-(1,1-dioxothiolan-3-yl)ethanamine?
The canonical SMILES for 2-(3,4-dichlorophenyl)-1-(1,1-dioxothiolan-3-yl)ethanamine is NC(Cc1ccc(Cl)c(Cl)c1)C1CCS(=O)(=O)C1.
What is the InChIKey of 2-(3,4-dichlorophenyl)-1-(1,1-dioxothiolan-3-yl)ethanamine?
The InChIKey is CSIFYPNEGLGPBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15Cl2NO2S/c13-10-2-1-8(5-11(10)14)6-12(15)9-3-4-18(16,17)7-9/h1-2,5,9,12H,3-4,6-7,15H2.
What are the key properties of 2-(3,4-dichlorophenyl)-1-(1,1-dioxothiolan-3-yl)ethanamine?
2-(3,4-dichlorophenyl)-1-(1,1-dioxothiolan-3-yl)ethanamine has a molecular weight of 308.23 g/mol, XLogP of 2.30, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dichlorophenyl)-1-(1,1-dioxothiolan-3-yl)ethanamine is sourced from PubChem (CID 64905184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).