N-[(1,1-dioxothian-2-yl)-(2-methoxyphenyl)methyl]ethanamine

C15H23NO3S — CID 115792931

IUPACN-[(1,1-dioxothian-2-yl)-(2-methoxyphenyl)methyl]ethanamine
SMILESCCNC(c1ccccc1OC)C1CCCCS1(=O)=O
InChIInChI=1S/C15H23NO3S/c1-3-16-15(12-8-4-5-9-13(12)19-2)14-10-6-7-11-20(14,17)18/h4-5,8-9,14-16H,3,6-7,10-11H2,1-2H3
InChIKeyKDEHHPPJYCFVEQ-UHFFFAOYSA-N
MW297.42 g/mol
LogP2.31
Rot. Bonds5

About N-[(1,1-dioxothian-2-yl)-(2-methoxyphenyl)methyl]ethanamine

N-[(1,1-dioxothian-2-yl)-(2-methoxyphenyl)methyl]ethanamine (PubChem CID 115792931) has the molecular formula C15H23NO3S and a molecular weight of 297.42 g/mol. Its IUPAC name is N-[(1,1-dioxothian-2-yl)-(2-methoxyphenyl)methyl]ethanamine.

Molecular Properties

Compound NameN-[(1,1-dioxothian-2-yl)-(2-methoxyphenyl)methyl]ethanamine
PubChem CID115792931
Molecular FormulaC15H23NO3S
Molecular Weight297.42 g/mol
Exact Mass297.14
IUPAC NameN-[(1,1-dioxothian-2-yl)-(2-methoxyphenyl)methyl]ethanamine
SMILESCCNC(c1ccccc1OC)C1CCCCS1(=O)=O
InChIInChI=1S/C15H23NO3S/c1-3-16-15(12-8-4-5-9-13(12)19-2)14-10-6-7-11-20(14,17)18/h4-5,8-9,14-16H,3,6-7,10-11H2,1-2H3
InChIKeyKDEHHPPJYCFVEQ-UHFFFAOYSA-N
XLogP2.31
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.42
LogP ≤ 52.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(5-chloro-2-methoxyphenyl)-(1,1-dioxothian-2-yl)methyl]ethanamine
CID 104545953
N-[(5-bromo-2-methoxyphenyl)-(1,1-dioxothian-2-yl)methyl]ethanamine
CID 104518557
1-(1,1-dioxothian-2-yl)-1-(2-ethoxyphenyl)-N-methylmethanamine
CID 115853689
N-[(1,1-dioxothian-2-yl)-(4-methoxy-2-methylphenyl)methyl]ethanamine
CID 104518589
N-[(1,1-dioxothian-2-yl)-(3-methoxypyrazin-2-yl)methyl]ethanamine
CID 105032023
N-[(4-bromophenyl)-(1,1-dioxothian-2-yl)methyl]ethanamine
CID 104518569
N-[(2,5-dimethylthiophen-3-yl)-(1,1-dioxothian-2-yl)methyl]ethanamine
CID 104518620
N-[(2,5-dibromo-4-methylphenyl)-(1,1-dioxothian-2-yl)methyl]ethanamine
CID 104519062
1-(5-chloro-2-methoxyphenyl)-1-(1,1-dioxothian-2-yl)-N-methylmethanamine
CID 104545857
[(2,5-dimethoxyphenyl)-(1,1-dioxothian-2-yl)methyl]hydrazine
CID 105305124
[(5-chloro-2-methoxyphenyl)-(1,1-dioxothian-2-yl)methyl]hydrazine
CID 105300920
(1,1-dioxothian-2-yl)-(2-propoxyphenyl)methanamine
CID 105035828

Frequently Asked Questions

What is the IUPAC name of N-[(1,1-dioxothian-2-yl)-(2-methoxyphenyl)methyl]ethanamine?
The IUPAC name of N-[(1,1-dioxothian-2-yl)-(2-methoxyphenyl)methyl]ethanamine (CID 115792931) is N-[(1,1-dioxothian-2-yl)-(2-methoxyphenyl)methyl]ethanamine.
What is the SMILES notation for N-[(1,1-dioxothian-2-yl)-(2-methoxyphenyl)methyl]ethanamine?
The canonical SMILES for N-[(1,1-dioxothian-2-yl)-(2-methoxyphenyl)methyl]ethanamine is CCNC(c1ccccc1OC)C1CCCCS1(=O)=O.
What is the InChIKey of N-[(1,1-dioxothian-2-yl)-(2-methoxyphenyl)methyl]ethanamine?
The InChIKey is KDEHHPPJYCFVEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23NO3S/c1-3-16-15(12-8-4-5-9-13(12)19-2)14-10-6-7-11-20(14,17)18/h4-5,8-9,14-16H,3,6-7,10-11H2,1-2H3.
What are the key properties of N-[(1,1-dioxothian-2-yl)-(2-methoxyphenyl)methyl]ethanamine?
N-[(1,1-dioxothian-2-yl)-(2-methoxyphenyl)methyl]ethanamine has a molecular weight of 297.42 g/mol, XLogP of 2.31, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1,1-dioxothian-2-yl)-(2-methoxyphenyl)methyl]ethanamine is sourced from PubChem (CID 115792931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).