N-[(2-cyclopropylphenyl)-(1,1-dioxothiolan-3-yl)methyl]ethanamine

C16H23NO2S — CID 79978095

IUPACN-[(2-cyclopropylphenyl)-(1,1-dioxothiolan-3-yl)methyl]ethanamine
SMILESCCNC(c1ccccc1C1CC1)C1CCS(=O)(=O)C1
InChIInChI=1S/C16H23NO2S/c1-2-17-16(13-9-10-20(18,19)11-13)15-6-4-3-5-14(15)12-7-8-12/h3-6,12-13,16-17H,2,7-11H2,1H3
InChIKeyDWACROLYDJGMQF-UHFFFAOYSA-N
MW293.43 g/mol
LogP2.65
Rot. Bonds5

About N-[(2-cyclopropylphenyl)-(1,1-dioxothiolan-3-yl)methyl]ethanamine

N-[(2-cyclopropylphenyl)-(1,1-dioxothiolan-3-yl)methyl]ethanamine (PubChem CID 79978095) has the molecular formula C16H23NO2S and a molecular weight of 293.43 g/mol. Its IUPAC name is N-[(2-cyclopropylphenyl)-(1,1-dioxothiolan-3-yl)methyl]ethanamine.

Molecular Properties

Compound NameN-[(2-cyclopropylphenyl)-(1,1-dioxothiolan-3-yl)methyl]ethanamine
PubChem CID79978095
Molecular FormulaC16H23NO2S
Molecular Weight293.43 g/mol
Exact Mass293.14
IUPAC NameN-[(2-cyclopropylphenyl)-(1,1-dioxothiolan-3-yl)methyl]ethanamine
SMILESCCNC(c1ccccc1C1CC1)C1CCS(=O)(=O)C1
InChIInChI=1S/C16H23NO2S/c1-2-17-16(13-9-10-20(18,19)11-13)15-6-4-3-5-14(15)12-7-8-12/h3-6,12-13,16-17H,2,7-11H2,1H3
InChIKeyDWACROLYDJGMQF-UHFFFAOYSA-N
XLogP2.65
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.43
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze N-[(2-cyclopropylphenyl)-(1,1-dioxothiolan-3-yl)methyl]ethanamine with MolForge

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Related Compounds

N-[1-benzothiophen-3-yl-(1,1-dioxothiolan-3-yl)methyl]ethanamine
CID 64905569
(2-cyclopropylphenyl)-(1,1-dioxothiolan-3-yl)methanamine
CID 79977858
N-[(2,3-difluoro-4-methylphenyl)-(1,1-dioxothiolan-3-yl)methyl]ethanamine
CID 107513726
N-[(1,1-dioxothiolan-3-yl)-(2-ethylphenyl)methyl]propan-1-amine
CID 62390710
N-[(1,1-dioxothiolan-3-yl)-thiophen-2-ylmethyl]ethanamine
CID 64904958
N-[(5-chloro-2-methoxyphenyl)-(1,1-dioxothiolan-3-yl)methyl]ethanamine
CID 115336792
N-[(2-bromo-5-chlorophenyl)-(1,1-dioxothiolan-3-yl)methyl]ethanamine
CID 66161077
N-[(1,1-dioxothiolan-3-yl)-thiophen-3-ylmethyl]ethanamine
CID 115336829
N-[(1,1-dioxothiolan-3-yl)-pyrimidin-5-ylmethyl]ethanamine
CID 115336884
N-[(1,1-dioxothiolan-3-yl)-(2,3,5,6-tetramethylphenyl)methyl]ethanamine
CID 64905159
N-[(5-bromothiophen-2-yl)-(1,1-dioxothiolan-3-yl)methyl]ethanamine
CID 64905985
N-[(2-cyclobutylphenyl)-(oxolan-3-yl)methyl]ethanamine
CID 114603367

Frequently Asked Questions

What is the IUPAC name of N-[(2-cyclopropylphenyl)-(1,1-dioxothiolan-3-yl)methyl]ethanamine?
The IUPAC name of N-[(2-cyclopropylphenyl)-(1,1-dioxothiolan-3-yl)methyl]ethanamine (CID 79978095) is N-[(2-cyclopropylphenyl)-(1,1-dioxothiolan-3-yl)methyl]ethanamine.
What is the SMILES notation for N-[(2-cyclopropylphenyl)-(1,1-dioxothiolan-3-yl)methyl]ethanamine?
The canonical SMILES for N-[(2-cyclopropylphenyl)-(1,1-dioxothiolan-3-yl)methyl]ethanamine is CCNC(c1ccccc1C1CC1)C1CCS(=O)(=O)C1.
What is the InChIKey of N-[(2-cyclopropylphenyl)-(1,1-dioxothiolan-3-yl)methyl]ethanamine?
The InChIKey is DWACROLYDJGMQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO2S/c1-2-17-16(13-9-10-20(18,19)11-13)15-6-4-3-5-14(15)12-7-8-12/h3-6,12-13,16-17H,2,7-11H2,1H3.
What are the key properties of N-[(2-cyclopropylphenyl)-(1,1-dioxothiolan-3-yl)methyl]ethanamine?
N-[(2-cyclopropylphenyl)-(1,1-dioxothiolan-3-yl)methyl]ethanamine has a molecular weight of 293.43 g/mol, XLogP of 2.65, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-cyclopropylphenyl)-(1,1-dioxothiolan-3-yl)methyl]ethanamine is sourced from PubChem (CID 79978095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).