N-[(1,1-dioxothiolan-3-yl)methyl]-1-thiophen-2-ylethanamine

C11H17NO2S2 — CID 61057423

IUPACN-[(1,1-dioxothiolan-3-yl)methyl]-1-thiophen-2-ylethanamine
SMILESCC(NCC1CCS(=O)(=O)C1)c1cccs1
InChIInChI=1S/C11H17NO2S2/c1-9(11-3-2-5-15-11)12-7-10-4-6-16(13,14)8-10/h2-3,5,9-10,12H,4,6-8H2,1H3
InChIKeyXSTYLTCFPCYRCV-UHFFFAOYSA-N
MW259.40 g/mol
LogP1.83
Rot. Bonds4

About N-[(1,1-dioxothiolan-3-yl)methyl]-1-thiophen-2-ylethanamine

N-[(1,1-dioxothiolan-3-yl)methyl]-1-thiophen-2-ylethanamine (PubChem CID 61057423) has the molecular formula C11H17NO2S2 and a molecular weight of 259.40 g/mol. Its IUPAC name is N-[(1,1-dioxothiolan-3-yl)methyl]-1-thiophen-2-ylethanamine.

Molecular Properties

Compound NameN-[(1,1-dioxothiolan-3-yl)methyl]-1-thiophen-2-ylethanamine
PubChem CID61057423
Molecular FormulaC11H17NO2S2
Molecular Weight259.40 g/mol
Exact Mass259.07
IUPAC NameN-[(1,1-dioxothiolan-3-yl)methyl]-1-thiophen-2-ylethanamine
SMILESCC(NCC1CCS(=O)(=O)C1)c1cccs1
InChIInChI=1S/C11H17NO2S2/c1-9(11-3-2-5-15-11)12-7-10-4-6-16(13,14)8-10/h2-3,5,9-10,12H,4,6-8H2,1H3
InChIKeyXSTYLTCFPCYRCV-UHFFFAOYSA-N
XLogP1.83
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.40
LogP ≤ 51.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(2,4-dichlorophenyl)-N-[(1,1-dioxothiolan-3-yl)methyl]ethanamine
CID 54915725
N-[(1,1-dioxothiolan-3-yl)-thiophen-2-ylmethyl]ethanamine
CID 64904958
1-(2,6-difluorophenyl)-N-[(1,1-dioxothian-4-yl)methyl]ethanamine
CID 75441562
1-(2,5-dimethylfuran-3-yl)-N-[(1,1-dioxothiolan-3-yl)methyl]ethanamine
CID 54915593
N-(piperidin-3-ylmethyl)-1-thiophen-2-ylethanamine;hydrochloride
CID 71637837
N-(1,1-dioxothiolan-3-yl)-N'-methyl-N'-(1-thiophen-2-ylethyl)ethane-1,2-diamine
CID 62555793
N-(pyrrolidin-2-ylmethyl)-1-thiophen-2-ylethanamine
CID 71637827
(1S)-N-[[(3R)-1,1-dioxothiolan-3-yl]methyl]-3,3-dimethyl-1-phenylbutan-1-amine
CID 93462942
(1R)-N-[[(3S)-1,1-dioxothiolan-3-yl]methyl]-1-(7-ethoxy-1-benzofuran-2-yl)ethanamine
CID 97336049
[1-(1,1-dioxothiolan-3-yl)-3-thiophen-2-ylpropan-2-yl]hydrazine
CID 105295494
(1R)-N-(oxolan-2-ylmethyl)-1-thiophen-2-ylethanamine
CID 81408382
(1S)-N-[[(3S)-1,1-dioxothiolan-3-yl]methyl]-1-(3-ethyl-5-methyl-1-benzofuran-2-yl)ethanamine
CID 97336054

Frequently Asked Questions

What is the IUPAC name of N-[(1,1-dioxothiolan-3-yl)methyl]-1-thiophen-2-ylethanamine?
The IUPAC name of N-[(1,1-dioxothiolan-3-yl)methyl]-1-thiophen-2-ylethanamine (CID 61057423) is N-[(1,1-dioxothiolan-3-yl)methyl]-1-thiophen-2-ylethanamine.
What is the SMILES notation for N-[(1,1-dioxothiolan-3-yl)methyl]-1-thiophen-2-ylethanamine?
The canonical SMILES for N-[(1,1-dioxothiolan-3-yl)methyl]-1-thiophen-2-ylethanamine is CC(NCC1CCS(=O)(=O)C1)c1cccs1.
What is the InChIKey of N-[(1,1-dioxothiolan-3-yl)methyl]-1-thiophen-2-ylethanamine?
The InChIKey is XSTYLTCFPCYRCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17NO2S2/c1-9(11-3-2-5-15-11)12-7-10-4-6-16(13,14)8-10/h2-3,5,9-10,12H,4,6-8H2,1H3.
What are the key properties of N-[(1,1-dioxothiolan-3-yl)methyl]-1-thiophen-2-ylethanamine?
N-[(1,1-dioxothiolan-3-yl)methyl]-1-thiophen-2-ylethanamine has a molecular weight of 259.40 g/mol, XLogP of 1.83, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1,1-dioxothiolan-3-yl)methyl]-1-thiophen-2-ylethanamine is sourced from PubChem (CID 61057423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).