N-[(1,1-dioxothian-4-yl)methyl]-1-(3-methylphenyl)ethanamine

C15H23NO2S — CID 84596001

IUPACN-[(1,1-dioxothian-4-yl)methyl]-1-(3-methylphenyl)ethanamine
SMILESCc1cccc(C(C)NCC2CCS(=O)(=O)CC2)c1
InChIInChI=1S/C15H23NO2S/c1-12-4-3-5-15(10-12)13(2)16-11-14-6-8-19(17,18)9-7-14/h3-5,10,13-14,16H,6-9,11H2,1-2H3
InChIKeyZWPSXUBPXWCOQS-UHFFFAOYSA-N
MW281.42 g/mol
LogP2.47
Rot. Bonds4

About N-[(1,1-dioxothian-4-yl)methyl]-1-(3-methylphenyl)ethanamine

N-[(1,1-dioxothian-4-yl)methyl]-1-(3-methylphenyl)ethanamine (PubChem CID 84596001) has the molecular formula C15H23NO2S and a molecular weight of 281.42 g/mol. Its IUPAC name is N-[(1,1-dioxothian-4-yl)methyl]-1-(3-methylphenyl)ethanamine.

Molecular Properties

Compound NameN-[(1,1-dioxothian-4-yl)methyl]-1-(3-methylphenyl)ethanamine
PubChem CID84596001
Molecular FormulaC15H23NO2S
Molecular Weight281.42 g/mol
Exact Mass281.14
IUPAC NameN-[(1,1-dioxothian-4-yl)methyl]-1-(3-methylphenyl)ethanamine
SMILESCc1cccc(C(C)NCC2CCS(=O)(=O)CC2)c1
InChIInChI=1S/C15H23NO2S/c1-12-4-3-5-15(10-12)13(2)16-11-14-6-8-19(17,18)9-7-14/h3-5,10,13-14,16H,6-9,11H2,1-2H3
InChIKeyZWPSXUBPXWCOQS-UHFFFAOYSA-N
XLogP2.47
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.42
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[(1,1-dioxothian-4-yl)methyl]-1-(3-methylphenyl)ethanamine?
The IUPAC name of N-[(1,1-dioxothian-4-yl)methyl]-1-(3-methylphenyl)ethanamine (CID 84596001) is N-[(1,1-dioxothian-4-yl)methyl]-1-(3-methylphenyl)ethanamine.
What is the SMILES notation for N-[(1,1-dioxothian-4-yl)methyl]-1-(3-methylphenyl)ethanamine?
The canonical SMILES for N-[(1,1-dioxothian-4-yl)methyl]-1-(3-methylphenyl)ethanamine is Cc1cccc(C(C)NCC2CCS(=O)(=O)CC2)c1.
What is the InChIKey of N-[(1,1-dioxothian-4-yl)methyl]-1-(3-methylphenyl)ethanamine?
The InChIKey is ZWPSXUBPXWCOQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23NO2S/c1-12-4-3-5-15(10-12)13(2)16-11-14-6-8-19(17,18)9-7-14/h3-5,10,13-14,16H,6-9,11H2,1-2H3.
What are the key properties of N-[(1,1-dioxothian-4-yl)methyl]-1-(3-methylphenyl)ethanamine?
N-[(1,1-dioxothian-4-yl)methyl]-1-(3-methylphenyl)ethanamine has a molecular weight of 281.42 g/mol, XLogP of 2.47, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1,1-dioxothian-4-yl)methyl]-1-(3-methylphenyl)ethanamine is sourced from PubChem (CID 84596001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).