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

C11H17NO2S2 — CID 81038590

IUPACN-[(1,1-dioxothiolan-2-yl)methyl]-1-thiophen-3-ylethanamine
SMILESCC(NCC1CCCS1(=O)=O)c1ccsc1
InChIInChI=1S/C11H17NO2S2/c1-9(10-4-5-15-8-10)12-7-11-3-2-6-16(11,13)14/h4-5,8-9,11-12H,2-3,6-7H2,1H3
InChIKeyIRZWFUCXFSVNLC-UHFFFAOYSA-N
MW259.40 g/mol
LogP1.98
Rot. Bonds4

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

N-[(1,1-dioxothiolan-2-yl)methyl]-1-thiophen-3-ylethanamine (PubChem CID 81038590) has the molecular formula C11H17NO2S2 and a molecular weight of 259.40 g/mol. Its IUPAC name is N-[(1,1-dioxothiolan-2-yl)methyl]-1-thiophen-3-ylethanamine.

Molecular Properties

Compound NameN-[(1,1-dioxothiolan-2-yl)methyl]-1-thiophen-3-ylethanamine
PubChem CID81038590
Molecular FormulaC11H17NO2S2
Molecular Weight259.40 g/mol
Exact Mass259.07
IUPAC NameN-[(1,1-dioxothiolan-2-yl)methyl]-1-thiophen-3-ylethanamine
SMILESCC(NCC1CCCS1(=O)=O)c1ccsc1
InChIInChI=1S/C11H17NO2S2/c1-9(10-4-5-15-8-10)12-7-11-3-2-6-16(11,13)14/h4-5,8-9,11-12H,2-3,6-7H2,1H3
InChIKeyIRZWFUCXFSVNLC-UHFFFAOYSA-N
XLogP1.98
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 ≤ 51.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

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Related Compounds

4-[1-[(1,1-dioxothiolan-2-yl)methylamino]ethyl]phenol
CID 81038413
1-(4-tert-butylphenyl)-N-[(1,1-dioxothiolan-2-yl)methyl]ethanamine
CID 81043492
N-[(1,1-dioxothiolan-2-yl)methyl]-1-(3-fluoro-4-methylphenyl)ethanamine
CID 81039643
1-[4-(difluoromethoxy)phenyl]-N-[(1,1-dioxothiolan-2-yl)methyl]ethanamine
CID 81043346
(1R)-N-[[(2S)-1,1-dioxothiolan-2-yl]methyl]-1-(5-ethylfuran-2-yl)ethanamine
CID 97103611
N-[(1-methylpiperidin-3-yl)methyl]-1-thiophen-3-ylethanamine
CID 62090707
1-[4-[(1R)-1-[[(2S)-1,1-dioxothiolan-2-yl]methylamino]ethyl]phenyl]pyrrolidin-2-one
CID 97103583
2-[(1-thiophen-3-ylethylamino)methyl]cyclohexan-1-ol
CID 64927505
N-[(1,1-dioxothiolan-2-yl)methyl]-1-[4-(tetrazol-1-yl)phenyl]ethanamine
CID 75471431
(1R)-N-[[(2S)-1,1-dioxothiolan-2-yl]methyl]-1-[4-(2-methylimidazol-1-yl)phenyl]ethanamine
CID 97103592
N-(cyclohex-3-en-1-ylmethyl)-1-thiophen-3-ylethanamine
CID 62091594
1-cyclopropyl-2-(1-thiophen-3-ylethylamino)ethanol
CID 63295027

Frequently Asked Questions

What is the IUPAC name of N-[(1,1-dioxothiolan-2-yl)methyl]-1-thiophen-3-ylethanamine?
The IUPAC name of N-[(1,1-dioxothiolan-2-yl)methyl]-1-thiophen-3-ylethanamine (CID 81038590) is N-[(1,1-dioxothiolan-2-yl)methyl]-1-thiophen-3-ylethanamine.
What is the SMILES notation for N-[(1,1-dioxothiolan-2-yl)methyl]-1-thiophen-3-ylethanamine?
The canonical SMILES for N-[(1,1-dioxothiolan-2-yl)methyl]-1-thiophen-3-ylethanamine is CC(NCC1CCCS1(=O)=O)c1ccsc1.
What is the InChIKey of N-[(1,1-dioxothiolan-2-yl)methyl]-1-thiophen-3-ylethanamine?
The InChIKey is IRZWFUCXFSVNLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17NO2S2/c1-9(10-4-5-15-8-10)12-7-11-3-2-6-16(11,13)14/h4-5,8-9,11-12H,2-3,6-7H2,1H3.
What are the key properties of N-[(1,1-dioxothiolan-2-yl)methyl]-1-thiophen-3-ylethanamine?
N-[(1,1-dioxothiolan-2-yl)methyl]-1-thiophen-3-ylethanamine has a molecular weight of 259.40 g/mol, XLogP of 1.98, 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-2-yl)methyl]-1-thiophen-3-ylethanamine is sourced from PubChem (CID 81038590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).