1-[2-(1,1-dioxothiolan-3-yl)oxy-4-methylphenyl]-N-methylethanamine

C14H21NO3S — CID 55246489

IUPAC1-[2-(1,1-dioxothiolan-3-yl)oxy-4-methylphenyl]-N-methylethanamine
SMILESCNC(C)c1ccc(C)cc1OC1CCS(=O)(=O)C1
InChIInChI=1S/C14H21NO3S/c1-10-4-5-13(11(2)15-3)14(8-10)18-12-6-7-19(16,17)9-12/h4-5,8,11-12,15H,6-7,9H2,1-3H3
InChIKeyZREFYWHFBDTXDS-UHFFFAOYSA-N
MW283.39 g/mol
LogP1.84
Rot. Bonds4

About 1-[2-(1,1-dioxothiolan-3-yl)oxy-4-methylphenyl]-N-methylethanamine

1-[2-(1,1-dioxothiolan-3-yl)oxy-4-methylphenyl]-N-methylethanamine (PubChem CID 55246489) has the molecular formula C14H21NO3S and a molecular weight of 283.39 g/mol. Its IUPAC name is 1-[2-(1,1-dioxothiolan-3-yl)oxy-4-methylphenyl]-N-methylethanamine.

Molecular Properties

Compound Name1-[2-(1,1-dioxothiolan-3-yl)oxy-4-methylphenyl]-N-methylethanamine
PubChem CID55246489
Molecular FormulaC14H21NO3S
Molecular Weight283.39 g/mol
Exact Mass283.12
IUPAC Name1-[2-(1,1-dioxothiolan-3-yl)oxy-4-methylphenyl]-N-methylethanamine
SMILESCNC(C)c1ccc(C)cc1OC1CCS(=O)(=O)C1
InChIInChI=1S/C14H21NO3S/c1-10-4-5-13(11(2)15-3)14(8-10)18-12-6-7-19(16,17)9-12/h4-5,8,11-12,15H,6-7,9H2,1-3H3
InChIKeyZREFYWHFBDTXDS-UHFFFAOYSA-N
XLogP1.84
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.39
LogP ≤ 51.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(1,1-dioxothiolan-3-yl)oxy-4-methylphenyl]-N-methylethanamine?
The IUPAC name of 1-[2-(1,1-dioxothiolan-3-yl)oxy-4-methylphenyl]-N-methylethanamine (CID 55246489) is 1-[2-(1,1-dioxothiolan-3-yl)oxy-4-methylphenyl]-N-methylethanamine.
What is the SMILES notation for 1-[2-(1,1-dioxothiolan-3-yl)oxy-4-methylphenyl]-N-methylethanamine?
The canonical SMILES for 1-[2-(1,1-dioxothiolan-3-yl)oxy-4-methylphenyl]-N-methylethanamine is CNC(C)c1ccc(C)cc1OC1CCS(=O)(=O)C1.
What is the InChIKey of 1-[2-(1,1-dioxothiolan-3-yl)oxy-4-methylphenyl]-N-methylethanamine?
The InChIKey is ZREFYWHFBDTXDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO3S/c1-10-4-5-13(11(2)15-3)14(8-10)18-12-6-7-19(16,17)9-12/h4-5,8,11-12,15H,6-7,9H2,1-3H3.
What are the key properties of 1-[2-(1,1-dioxothiolan-3-yl)oxy-4-methylphenyl]-N-methylethanamine?
1-[2-(1,1-dioxothiolan-3-yl)oxy-4-methylphenyl]-N-methylethanamine has a molecular weight of 283.39 g/mol, XLogP of 1.84, 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-4-methylphenyl]-N-methylethanamine is sourced from PubChem (CID 55246489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).