2-(4-chlorophenyl)-1-(1,1-dioxothian-2-yl)-N-methylethanamine

C14H20ClNO2S — CID 104519891

IUPAC2-(4-chlorophenyl)-1-(1,1-dioxothian-2-yl)-N-methylethanamine
SMILESCNC(Cc1ccc(Cl)cc1)C1CCCCS1(=O)=O
InChIInChI=1S/C14H20ClNO2S/c1-16-13(10-11-5-7-12(15)8-6-11)14-4-2-3-9-19(14,17)18/h5-8,13-14,16H,2-4,9-10H2,1H3
InChIKeyPSPZQYYMQSYBCK-UHFFFAOYSA-N
MW301.84 g/mol
LogP2.44
Rot. Bonds4

About 2-(4-chlorophenyl)-1-(1,1-dioxothian-2-yl)-N-methylethanamine

2-(4-chlorophenyl)-1-(1,1-dioxothian-2-yl)-N-methylethanamine (PubChem CID 104519891) has the molecular formula C14H20ClNO2S and a molecular weight of 301.84 g/mol. Its IUPAC name is 2-(4-chlorophenyl)-1-(1,1-dioxothian-2-yl)-N-methylethanamine.

Molecular Properties

Compound Name2-(4-chlorophenyl)-1-(1,1-dioxothian-2-yl)-N-methylethanamine
PubChem CID104519891
Molecular FormulaC14H20ClNO2S
Molecular Weight301.84 g/mol
Exact Mass301.09
IUPAC Name2-(4-chlorophenyl)-1-(1,1-dioxothian-2-yl)-N-methylethanamine
SMILESCNC(Cc1ccc(Cl)cc1)C1CCCCS1(=O)=O
InChIInChI=1S/C14H20ClNO2S/c1-16-13(10-11-5-7-12(15)8-6-11)14-4-2-3-9-19(14,17)18/h5-8,13-14,16H,2-4,9-10H2,1H3
InChIKeyPSPZQYYMQSYBCK-UHFFFAOYSA-N
XLogP2.44
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.84
LogP ≤ 52.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

[2-(4-chlorophenyl)-1-(1,1-dioxothian-2-yl)ethyl]hydrazine
CID 105283336
2-(2,3-dihydro-1H-inden-5-yl)-1-(1,1-dioxothian-2-yl)-N-methylethanamine
CID 115865007
N-[1-(1,1-dioxothian-2-yl)-2-(4-iodophenyl)ethyl]propan-1-amine
CID 115864313
1-(1,1-dioxothian-2-yl)-N-methyl-2-(1-methylpyrazol-3-yl)ethanamine
CID 105025549
2-(1-benzothiophen-3-yl)-1-(1,1-dioxothian-2-yl)-N-methylethanamine
CID 115823929
1-(1,1-dioxothian-2-yl)-N-methylbut-3-yn-1-amine
CID 114977650
1-(2-chlorophenyl)-1-(1,1-dioxothian-2-yl)-N-methylmethanamine
CID 115801368
2-(3-bromophenyl)-1-(1,1-dioxothian-2-yl)-N-ethylethanamine
CID 104519934
2-(2-chloro-4-methylphenyl)-1-(1,1-dioxothian-2-yl)-N-ethylethanamine
CID 106866668
1-(1,1-dioxothian-2-yl)-2-ethoxy-N-methylethanamine
CID 105008079
1-(1,1-dioxothian-2-yl)-2-pyridin-4-ylethanamine
CID 104520115
1-(1,1-dioxothian-2-yl)-N-methylpent-4-yn-1-amine
CID 115859440

Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenyl)-1-(1,1-dioxothian-2-yl)-N-methylethanamine?
The IUPAC name of 2-(4-chlorophenyl)-1-(1,1-dioxothian-2-yl)-N-methylethanamine (CID 104519891) is 2-(4-chlorophenyl)-1-(1,1-dioxothian-2-yl)-N-methylethanamine.
What is the SMILES notation for 2-(4-chlorophenyl)-1-(1,1-dioxothian-2-yl)-N-methylethanamine?
The canonical SMILES for 2-(4-chlorophenyl)-1-(1,1-dioxothian-2-yl)-N-methylethanamine is CNC(Cc1ccc(Cl)cc1)C1CCCCS1(=O)=O.
What is the InChIKey of 2-(4-chlorophenyl)-1-(1,1-dioxothian-2-yl)-N-methylethanamine?
The InChIKey is PSPZQYYMQSYBCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20ClNO2S/c1-16-13(10-11-5-7-12(15)8-6-11)14-4-2-3-9-19(14,17)18/h5-8,13-14,16H,2-4,9-10H2,1H3.
What are the key properties of 2-(4-chlorophenyl)-1-(1,1-dioxothian-2-yl)-N-methylethanamine?
2-(4-chlorophenyl)-1-(1,1-dioxothian-2-yl)-N-methylethanamine has a molecular weight of 301.84 g/mol, XLogP of 2.44, 4 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-dioxothian-2-yl)-N-methylethanamine is sourced from PubChem (CID 104519891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).