2-(2-chlorophenyl)-2-(1,1-dioxothiolan-3-yl)-N-methylethanamine

C13H18ClNO2S — CID 79448612

IUPAC2-(2-chlorophenyl)-2-(1,1-dioxothiolan-3-yl)-N-methylethanamine
SMILESCNCC(c1ccccc1Cl)C1CCS(=O)(=O)C1
InChIInChI=1S/C13H18ClNO2S/c1-15-8-12(10-6-7-18(16,17)9-10)11-4-2-3-5-13(11)14/h2-5,10,12,15H,6-9H2,1H3
InChIKeyVYVLWYITCIJKAC-UHFFFAOYSA-N
MW287.81 g/mol
LogP2.08
Rot. Bonds4

About 2-(2-chlorophenyl)-2-(1,1-dioxothiolan-3-yl)-N-methylethanamine

2-(2-chlorophenyl)-2-(1,1-dioxothiolan-3-yl)-N-methylethanamine (PubChem CID 79448612) has the molecular formula C13H18ClNO2S and a molecular weight of 287.81 g/mol. Its IUPAC name is 2-(2-chlorophenyl)-2-(1,1-dioxothiolan-3-yl)-N-methylethanamine.

Molecular Properties

Compound Name2-(2-chlorophenyl)-2-(1,1-dioxothiolan-3-yl)-N-methylethanamine
PubChem CID79448612
Molecular FormulaC13H18ClNO2S
Molecular Weight287.81 g/mol
Exact Mass287.07
IUPAC Name2-(2-chlorophenyl)-2-(1,1-dioxothiolan-3-yl)-N-methylethanamine
SMILESCNCC(c1ccccc1Cl)C1CCS(=O)(=O)C1
InChIInChI=1S/C13H18ClNO2S/c1-15-8-12(10-6-7-18(16,17)9-10)11-4-2-3-5-13(11)14/h2-5,10,12,15H,6-9H2,1H3
InChIKeyVYVLWYITCIJKAC-UHFFFAOYSA-N
XLogP2.08
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.81
LogP ≤ 52.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(1,1-dioxothiolan-3-yl)-2-(2-fluorophenyl)-N-methylethanamine
CID 79439602
3-(2-chloro-6-fluorophenyl)-2-(1,1-dioxothiolan-3-yl)-N-methylpropan-1-amine
CID 62528437
2-(2-chlorophenyl)-2-(1,3-dioxolan-2-yl)-N-methylethanamine
CID 150261044
1-(1,1-dioxothiolan-3-yl)-2-(methylamino)ethanol
CID 82279875
3-(2-chlorophenyl)-2-(1,1-dioxothiolan-3-yl)-N-propylpropan-1-amine
CID 62528648
2-(1,1-dioxothian-4-yl)-N-methyl-2-pyridin-2-ylethanamine
CID 116821405
2-(1,1-dioxothiolan-3-yl)-N-methyl-4-phenoxybutan-1-amine
CID 62528237
2-(1,1-dioxothiolan-3-yl)-N,3,3-trimethylbutan-1-amine
CID 83139103
N-[(2-cyclopropylphenyl)-(1,1-dioxothiolan-3-yl)methyl]ethanamine
CID 79978095
3-[chloro-(4-chloronaphthalen-1-yl)methyl]thiolane 1,1-dioxide
CID 79596837
[(1R)-1-(2-chlorophenyl)ethyl]-[2-[[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl]azanium
CID 9306217
N-[2-(2-chlorophenyl)-2-(dimethylamino)ethyl]-2-(1,1-dioxothiolan-3-yl)sulfanylacetamide
CID 55407153

Frequently Asked Questions

What is the IUPAC name of 2-(2-chlorophenyl)-2-(1,1-dioxothiolan-3-yl)-N-methylethanamine?
The IUPAC name of 2-(2-chlorophenyl)-2-(1,1-dioxothiolan-3-yl)-N-methylethanamine (CID 79448612) is 2-(2-chlorophenyl)-2-(1,1-dioxothiolan-3-yl)-N-methylethanamine.
What is the SMILES notation for 2-(2-chlorophenyl)-2-(1,1-dioxothiolan-3-yl)-N-methylethanamine?
The canonical SMILES for 2-(2-chlorophenyl)-2-(1,1-dioxothiolan-3-yl)-N-methylethanamine is CNCC(c1ccccc1Cl)C1CCS(=O)(=O)C1.
What is the InChIKey of 2-(2-chlorophenyl)-2-(1,1-dioxothiolan-3-yl)-N-methylethanamine?
The InChIKey is VYVLWYITCIJKAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18ClNO2S/c1-15-8-12(10-6-7-18(16,17)9-10)11-4-2-3-5-13(11)14/h2-5,10,12,15H,6-9H2,1H3.
What are the key properties of 2-(2-chlorophenyl)-2-(1,1-dioxothiolan-3-yl)-N-methylethanamine?
2-(2-chlorophenyl)-2-(1,1-dioxothiolan-3-yl)-N-methylethanamine has a molecular weight of 287.81 g/mol, XLogP of 2.08, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-chlorophenyl)-2-(1,1-dioxothiolan-3-yl)-N-methylethanamine is sourced from PubChem (CID 79448612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).