2-(2-chloro-4-methylphenyl)-1-(1,1-dioxothiolan-3-yl)ethanamine

C13H18ClNO2S — CID 106867239

IUPAC2-(2-chloro-4-methylphenyl)-1-(1,1-dioxothiolan-3-yl)ethanamine
SMILESCc1ccc(CC(N)C2CCS(=O)(=O)C2)c(Cl)c1
InChIInChI=1S/C13H18ClNO2S/c1-9-2-3-10(12(14)6-9)7-13(15)11-4-5-18(16,17)8-11/h2-3,6,11,13H,4-5,7-8,15H2,1H3
InChIKeyFMYWFKRXESVZFE-UHFFFAOYSA-N
MW287.81 g/mol
LogP1.95
Rot. Bonds3

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

2-(2-chloro-4-methylphenyl)-1-(1,1-dioxothiolan-3-yl)ethanamine (PubChem CID 106867239) has the molecular formula C13H18ClNO2S and a molecular weight of 287.81 g/mol. Its IUPAC name is 2-(2-chloro-4-methylphenyl)-1-(1,1-dioxothiolan-3-yl)ethanamine.

Molecular Properties

Compound Name2-(2-chloro-4-methylphenyl)-1-(1,1-dioxothiolan-3-yl)ethanamine
PubChem CID106867239
Molecular FormulaC13H18ClNO2S
Molecular Weight287.81 g/mol
Exact Mass287.07
IUPAC Name2-(2-chloro-4-methylphenyl)-1-(1,1-dioxothiolan-3-yl)ethanamine
SMILESCc1ccc(CC(N)C2CCS(=O)(=O)C2)c(Cl)c1
InChIInChI=1S/C13H18ClNO2S/c1-9-2-3-10(12(14)6-9)7-13(15)11-4-5-18(16,17)8-11/h2-3,6,11,13H,4-5,7-8,15H2,1H3
InChIKeyFMYWFKRXESVZFE-UHFFFAOYSA-N
XLogP1.95
TPSA60.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.81
LogP ≤ 51.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(2-chloro-4-fluorophenyl)-1-(1,1-dioxothiolan-3-yl)ethanamine
CID 65020242
2-(2-chloro-4-methylphenyl)-1-cyclobutylethanamine
CID 106867704
2-(2-chloro-4-methylphenyl)-1-cyclopentylethanamine
CID 106866447
2-(2-chloro-4-methylphenyl)-1-cyclohexylethanamine
CID 106866830
2-(3,4-dichlorophenyl)-1-(1,1-dioxothiolan-3-yl)ethanamine
CID 64905184
2-(4-chlorophenyl)-1-(1,1-dioxothiolan-3-yl)ethanamine
CID 64906416
2-(2-chloro-4-methylphenyl)-1-(2,3-dihydro-1H-inden-2-yl)ethanamine
CID 106868280
1-(1,1-dioxothiolan-3-yl)-2-naphthalen-1-ylethanamine
CID 64905999
3-(2,4-dichlorophenyl)-2-(1,1-dioxothiolan-3-yl)propan-1-ol
CID 66024303
3-[1-chloro-2-(chloromethyl)-3-(2-chloro-4-methylphenyl)propan-2-yl]thiolane 1,1-dioxide
CID 106870767
3-[1-chloro-3-(2-chloro-4-fluorophenyl)propan-2-yl]thiolane 1,1-dioxide
CID 66033743
N-[2-(2-chloro-4-fluorophenyl)-1-(1,1-dioxothiolan-3-yl)ethyl]propan-1-amine
CID 115337034

Frequently Asked Questions

What is the IUPAC name of 2-(2-chloro-4-methylphenyl)-1-(1,1-dioxothiolan-3-yl)ethanamine?
The IUPAC name of 2-(2-chloro-4-methylphenyl)-1-(1,1-dioxothiolan-3-yl)ethanamine (CID 106867239) is 2-(2-chloro-4-methylphenyl)-1-(1,1-dioxothiolan-3-yl)ethanamine.
What is the SMILES notation for 2-(2-chloro-4-methylphenyl)-1-(1,1-dioxothiolan-3-yl)ethanamine?
The canonical SMILES for 2-(2-chloro-4-methylphenyl)-1-(1,1-dioxothiolan-3-yl)ethanamine is Cc1ccc(CC(N)C2CCS(=O)(=O)C2)c(Cl)c1.
What is the InChIKey of 2-(2-chloro-4-methylphenyl)-1-(1,1-dioxothiolan-3-yl)ethanamine?
The InChIKey is FMYWFKRXESVZFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18ClNO2S/c1-9-2-3-10(12(14)6-9)7-13(15)11-4-5-18(16,17)8-11/h2-3,6,11,13H,4-5,7-8,15H2,1H3.
What are the key properties of 2-(2-chloro-4-methylphenyl)-1-(1,1-dioxothiolan-3-yl)ethanamine?
2-(2-chloro-4-methylphenyl)-1-(1,1-dioxothiolan-3-yl)ethanamine has a molecular weight of 287.81 g/mol, XLogP of 1.95, 3 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-dioxothiolan-3-yl)ethanamine is sourced from PubChem (CID 106867239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).