1-(1,1-dioxothian-2-yl)-1-(2-ethoxyphenyl)-N-methylmethanamine

C15H23NO3S — CID 115853689

IUPAC1-(1,1-dioxothian-2-yl)-1-(2-ethoxyphenyl)-N-methylmethanamine
SMILESCCOc1ccccc1C(NC)C1CCCCS1(=O)=O
InChIInChI=1S/C15H23NO3S/c1-3-19-13-9-5-4-8-12(13)15(16-2)14-10-6-7-11-20(14,17)18/h4-5,8-9,14-16H,3,6-7,10-11H2,1-2H3
InChIKeyJAPFTWQNWHCBRN-UHFFFAOYSA-N
MW297.42 g/mol
LogP2.31
Rot. Bonds5

About 1-(1,1-dioxothian-2-yl)-1-(2-ethoxyphenyl)-N-methylmethanamine

1-(1,1-dioxothian-2-yl)-1-(2-ethoxyphenyl)-N-methylmethanamine (PubChem CID 115853689) has the molecular formula C15H23NO3S and a molecular weight of 297.42 g/mol. Its IUPAC name is 1-(1,1-dioxothian-2-yl)-1-(2-ethoxyphenyl)-N-methylmethanamine.

Molecular Properties

Compound Name1-(1,1-dioxothian-2-yl)-1-(2-ethoxyphenyl)-N-methylmethanamine
PubChem CID115853689
Molecular FormulaC15H23NO3S
Molecular Weight297.42 g/mol
Exact Mass297.14
IUPAC Name1-(1,1-dioxothian-2-yl)-1-(2-ethoxyphenyl)-N-methylmethanamine
SMILESCCOc1ccccc1C(NC)C1CCCCS1(=O)=O
InChIInChI=1S/C15H23NO3S/c1-3-19-13-9-5-4-8-12(13)15(16-2)14-10-6-7-11-20(14,17)18/h4-5,8-9,14-16H,3,6-7,10-11H2,1-2H3
InChIKeyJAPFTWQNWHCBRN-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-[(1,1-dioxothian-2-yl)-(2-methoxyphenyl)methyl]ethanamine
CID 115792931
1-(2-chlorophenyl)-1-(1,1-dioxothian-2-yl)-N-methylmethanamine
CID 115801368
1-cyclopentyl-1-(2-ethoxyphenyl)-N-methylmethanamine
CID 62801897
1-(2,3-dimethylphenyl)-1-(1,1-dioxothian-2-yl)-N-methylmethanamine
CID 115850460
(1,1-dioxothian-2-yl)-(2-propoxyphenyl)methanamine
CID 105035828
1-(2-ethoxyphenyl)-1-(2-ethylcyclohexyl)-N-methylmethanamine
CID 115533850
1-(3,5-dimethylcyclohexyl)-1-(2-ethoxyphenyl)-N-methylmethanamine
CID 115533801
N-[cyclopentyl-(2-ethoxyphenyl)methyl]propan-1-amine
CID 62802061
2-cyclopropyl-1-(2-ethoxyphenyl)-N-methylpropan-1-amine
CID 115853704
1-(1,1-dioxothian-2-yl)-1-(2-ethylpyrazol-3-yl)-N-methylmethanamine
CID 115858133
1-(7-bromo-1-benzothiophen-3-yl)-1-(1,1-dioxothian-2-yl)-N-methylmethanamine
CID 104519044
N-[(5-bromo-2-methoxyphenyl)-(1,1-dioxothian-2-yl)methyl]ethanamine
CID 104518557

Frequently Asked Questions

What is the IUPAC name of 1-(1,1-dioxothian-2-yl)-1-(2-ethoxyphenyl)-N-methylmethanamine?
The IUPAC name of 1-(1,1-dioxothian-2-yl)-1-(2-ethoxyphenyl)-N-methylmethanamine (CID 115853689) is 1-(1,1-dioxothian-2-yl)-1-(2-ethoxyphenyl)-N-methylmethanamine.
What is the SMILES notation for 1-(1,1-dioxothian-2-yl)-1-(2-ethoxyphenyl)-N-methylmethanamine?
The canonical SMILES for 1-(1,1-dioxothian-2-yl)-1-(2-ethoxyphenyl)-N-methylmethanamine is CCOc1ccccc1C(NC)C1CCCCS1(=O)=O.
What is the InChIKey of 1-(1,1-dioxothian-2-yl)-1-(2-ethoxyphenyl)-N-methylmethanamine?
The InChIKey is JAPFTWQNWHCBRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23NO3S/c1-3-19-13-9-5-4-8-12(13)15(16-2)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 1-(1,1-dioxothian-2-yl)-1-(2-ethoxyphenyl)-N-methylmethanamine?
1-(1,1-dioxothian-2-yl)-1-(2-ethoxyphenyl)-N-methylmethanamine 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 1-(1,1-dioxothian-2-yl)-1-(2-ethoxyphenyl)-N-methylmethanamine is sourced from PubChem (CID 115853689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).