1-(4-tert-butylphenyl)-N-[(1,1-dioxothiolan-2-yl)methyl]ethanamine

C17H27NO2S — CID 81043492

IUPAC1-(4-tert-butylphenyl)-N-[(1,1-dioxothiolan-2-yl)methyl]ethanamine
SMILESCC(NCC1CCCS1(=O)=O)c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C17H27NO2S/c1-13(18-12-16-6-5-11-21(16,19)20)14-7-9-15(10-8-14)17(2,3)4/h7-10,13,16,18H,5-6,11-12H2,1-4H3
InChIKeyGDPDOFGMFHDIBK-UHFFFAOYSA-N
MW309.48 g/mol
LogP3.21
Rot. Bonds4

About 1-(4-tert-butylphenyl)-N-[(1,1-dioxothiolan-2-yl)methyl]ethanamine

1-(4-tert-butylphenyl)-N-[(1,1-dioxothiolan-2-yl)methyl]ethanamine (PubChem CID 81043492) has the molecular formula C17H27NO2S and a molecular weight of 309.48 g/mol. Its IUPAC name is 1-(4-tert-butylphenyl)-N-[(1,1-dioxothiolan-2-yl)methyl]ethanamine.

Molecular Properties

Compound Name1-(4-tert-butylphenyl)-N-[(1,1-dioxothiolan-2-yl)methyl]ethanamine
PubChem CID81043492
Molecular FormulaC17H27NO2S
Molecular Weight309.48 g/mol
Exact Mass309.18
IUPAC Name1-(4-tert-butylphenyl)-N-[(1,1-dioxothiolan-2-yl)methyl]ethanamine
SMILESCC(NCC1CCCS1(=O)=O)c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C17H27NO2S/c1-13(18-12-16-6-5-11-21(16,19)20)14-7-9-15(10-8-14)17(2,3)4/h7-10,13,16,18H,5-6,11-12H2,1-4H3
InChIKeyGDPDOFGMFHDIBK-UHFFFAOYSA-N
XLogP3.21
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.48
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(4-tert-butylphenyl)-N-[(1,1-dioxothiolan-2-yl)methyl]ethanamine?
The IUPAC name of 1-(4-tert-butylphenyl)-N-[(1,1-dioxothiolan-2-yl)methyl]ethanamine (CID 81043492) is 1-(4-tert-butylphenyl)-N-[(1,1-dioxothiolan-2-yl)methyl]ethanamine.
What is the SMILES notation for 1-(4-tert-butylphenyl)-N-[(1,1-dioxothiolan-2-yl)methyl]ethanamine?
The canonical SMILES for 1-(4-tert-butylphenyl)-N-[(1,1-dioxothiolan-2-yl)methyl]ethanamine is CC(NCC1CCCS1(=O)=O)c1ccc(C(C)(C)C)cc1.
What is the InChIKey of 1-(4-tert-butylphenyl)-N-[(1,1-dioxothiolan-2-yl)methyl]ethanamine?
The InChIKey is GDPDOFGMFHDIBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27NO2S/c1-13(18-12-16-6-5-11-21(16,19)20)14-7-9-15(10-8-14)17(2,3)4/h7-10,13,16,18H,5-6,11-12H2,1-4H3.
What are the key properties of 1-(4-tert-butylphenyl)-N-[(1,1-dioxothiolan-2-yl)methyl]ethanamine?
1-(4-tert-butylphenyl)-N-[(1,1-dioxothiolan-2-yl)methyl]ethanamine has a molecular weight of 309.48 g/mol, XLogP of 3.21, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-tert-butylphenyl)-N-[(1,1-dioxothiolan-2-yl)methyl]ethanamine is sourced from PubChem (CID 81043492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).