1-[2-(1,1-dioxothiolan-3-yl)oxy-3-methylphenyl]-N-methylmethanamine

C13H19NO3S — CID 112608470

IUPAC1-[2-(1,1-dioxothiolan-3-yl)oxy-3-methylphenyl]-N-methylmethanamine
SMILESCNCc1cccc(C)c1OC1CCS(=O)(=O)C1
InChIInChI=1S/C13H19NO3S/c1-10-4-3-5-11(8-14-2)13(10)17-12-6-7-18(15,16)9-12/h3-5,12,14H,6-9H2,1-2H3
InChIKeyOXICWHQDWBTYQG-UHFFFAOYSA-N
MW269.37 g/mol
LogP1.28
Rot. Bonds4

About 1-[2-(1,1-dioxothiolan-3-yl)oxy-3-methylphenyl]-N-methylmethanamine

1-[2-(1,1-dioxothiolan-3-yl)oxy-3-methylphenyl]-N-methylmethanamine (PubChem CID 112608470) has the molecular formula C13H19NO3S and a molecular weight of 269.37 g/mol. Its IUPAC name is 1-[2-(1,1-dioxothiolan-3-yl)oxy-3-methylphenyl]-N-methylmethanamine.

Molecular Properties

Compound Name1-[2-(1,1-dioxothiolan-3-yl)oxy-3-methylphenyl]-N-methylmethanamine
PubChem CID112608470
Molecular FormulaC13H19NO3S
Molecular Weight269.37 g/mol
Exact Mass269.11
IUPAC Name1-[2-(1,1-dioxothiolan-3-yl)oxy-3-methylphenyl]-N-methylmethanamine
SMILESCNCc1cccc(C)c1OC1CCS(=O)(=O)C1
InChIInChI=1S/C13H19NO3S/c1-10-4-3-5-11(8-14-2)13(10)17-12-6-7-18(15,16)9-12/h3-5,12,14H,6-9H2,1-2H3
InChIKeyOXICWHQDWBTYQG-UHFFFAOYSA-N
XLogP1.28
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.37
LogP ≤ 51.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[2-(1,1-dioxothiolan-3-yl)oxy-5-methylphenyl]-N-methylmethanamine
CID 63322568
N-[[3-bromo-2-(1,1-dioxothiolan-3-yl)oxyphenyl]methyl]propan-1-amine
CID 61390576
3-(2,3-dimethylphenoxy)thiolane 1,1-dioxide
CID 83381393
N-[[5-bromo-2-(1,1-dioxothiolan-3-yl)oxy-3-methylphenyl]methyl]ethanamine
CID 115961167
N-methyl-1-[3-methyl-2-(5-oxaspiro[3.5]nonan-8-yloxy)phenyl]methanamine
CID 115952194
2-[3-bromo-2-(1,1-dioxothiolan-3-yl)oxyphenyl]ethanamine
CID 61392040
3-[4-(chloromethyl)-2,6-dimethylphenoxy]thiolane 1,1-dioxide
CID 54914785
3-[4-(bromomethyl)-2,6-dimethylphenoxy]thiolane 1,1-dioxide
CID 54914835
1-[2-(cyclopentylmethoxy)-3-methylphenyl]-N-methylmethanamine
CID 112608312
3-naphthalen-1-yloxythiolane 1,1-dioxide
CID 62113334
1-[2-(1,1-dioxothiolan-3-yl)oxy-3-fluorophenyl]butan-2-amine
CID 115958816
1-[2-(cyclohexylmethoxy)-3-methylphenyl]-N-methylmethanamine
CID 112608444

Frequently Asked Questions

What is the IUPAC name of 1-[2-(1,1-dioxothiolan-3-yl)oxy-3-methylphenyl]-N-methylmethanamine?
The IUPAC name of 1-[2-(1,1-dioxothiolan-3-yl)oxy-3-methylphenyl]-N-methylmethanamine (CID 112608470) is 1-[2-(1,1-dioxothiolan-3-yl)oxy-3-methylphenyl]-N-methylmethanamine.
What is the SMILES notation for 1-[2-(1,1-dioxothiolan-3-yl)oxy-3-methylphenyl]-N-methylmethanamine?
The canonical SMILES for 1-[2-(1,1-dioxothiolan-3-yl)oxy-3-methylphenyl]-N-methylmethanamine is CNCc1cccc(C)c1OC1CCS(=O)(=O)C1.
What is the InChIKey of 1-[2-(1,1-dioxothiolan-3-yl)oxy-3-methylphenyl]-N-methylmethanamine?
The InChIKey is OXICWHQDWBTYQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO3S/c1-10-4-3-5-11(8-14-2)13(10)17-12-6-7-18(15,16)9-12/h3-5,12,14H,6-9H2,1-2H3.
What are the key properties of 1-[2-(1,1-dioxothiolan-3-yl)oxy-3-methylphenyl]-N-methylmethanamine?
1-[2-(1,1-dioxothiolan-3-yl)oxy-3-methylphenyl]-N-methylmethanamine has a molecular weight of 269.37 g/mol, XLogP of 1.28, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(1,1-dioxothiolan-3-yl)oxy-3-methylphenyl]-N-methylmethanamine is sourced from PubChem (CID 112608470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).