4-[1-[(1,1-dioxothiolan-2-yl)methylamino]ethyl]phenol

C13H19NO3S — CID 81038413

IUPAC4-[1-[(1,1-dioxothiolan-2-yl)methylamino]ethyl]phenol
SMILESCC(NCC1CCCS1(=O)=O)c1ccc(O)cc1
InChIInChI=1S/C13H19NO3S/c1-10(11-4-6-12(15)7-5-11)14-9-13-3-2-8-18(13,16)17/h4-7,10,13-15H,2-3,8-9H2,1H3
InChIKeyQAAXGYOMVUADNN-UHFFFAOYSA-N
MW269.37 g/mol
LogP1.62
Rot. Bonds4

About 4-[1-[(1,1-dioxothiolan-2-yl)methylamino]ethyl]phenol

4-[1-[(1,1-dioxothiolan-2-yl)methylamino]ethyl]phenol (PubChem CID 81038413) has the molecular formula C13H19NO3S and a molecular weight of 269.37 g/mol. Its IUPAC name is 4-[1-[(1,1-dioxothiolan-2-yl)methylamino]ethyl]phenol.

Molecular Properties

Compound Name4-[1-[(1,1-dioxothiolan-2-yl)methylamino]ethyl]phenol
PubChem CID81038413
Molecular FormulaC13H19NO3S
Molecular Weight269.37 g/mol
Exact Mass269.11
IUPAC Name4-[1-[(1,1-dioxothiolan-2-yl)methylamino]ethyl]phenol
SMILESCC(NCC1CCCS1(=O)=O)c1ccc(O)cc1
InChIInChI=1S/C13H19NO3S/c1-10(11-4-6-12(15)7-5-11)14-9-13-3-2-8-18(13,16)17/h4-7,10,13-15H,2-3,8-9H2,1H3
InChIKeyQAAXGYOMVUADNN-UHFFFAOYSA-N
XLogP1.62
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.37
LogP ≤ 51.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-(4-tert-butylphenyl)-N-[(1,1-dioxothiolan-2-yl)methyl]ethanamine
CID 81043492
N-[(1,1-dioxothiolan-2-yl)methyl]-1-thiophen-3-ylethanamine
CID 81038590
1-[4-(difluoromethoxy)phenyl]-N-[(1,1-dioxothiolan-2-yl)methyl]ethanamine
CID 81043346
N-[(1,1-dioxothiolan-2-yl)methyl]-1-(3-fluoro-4-methylphenyl)ethanamine
CID 81039643
1-[4-[(1R)-1-[[(2S)-1,1-dioxothiolan-2-yl]methylamino]ethyl]phenyl]pyrrolidin-2-one
CID 97103583
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
(1R)-N-[[(2S)-1,1-dioxothiolan-2-yl]methyl]-1-(5-ethylfuran-2-yl)ethanamine
CID 97103611
(2R)-2-amino-N-[(1,1-dioxothiolan-2-yl)methyl]-3-(4-hydroxyphenyl)propanamide
CID 104905375
(2S)-N-[[(2R)-1,1-dioxothiolan-2-yl]methyl]-1-(2-methylphenyl)propan-2-amine
CID 97103634
4-[1-(2-cyclopentylethylamino)ethyl]phenol
CID 54932146
N-[(1,1-dioxothiolan-2-yl)methyl]-2-(propan-2-ylamino)acetamide
CID 81038798

Frequently Asked Questions

What is the IUPAC name of 4-[1-[(1,1-dioxothiolan-2-yl)methylamino]ethyl]phenol?
The IUPAC name of 4-[1-[(1,1-dioxothiolan-2-yl)methylamino]ethyl]phenol (CID 81038413) is 4-[1-[(1,1-dioxothiolan-2-yl)methylamino]ethyl]phenol.
What is the SMILES notation for 4-[1-[(1,1-dioxothiolan-2-yl)methylamino]ethyl]phenol?
The canonical SMILES for 4-[1-[(1,1-dioxothiolan-2-yl)methylamino]ethyl]phenol is CC(NCC1CCCS1(=O)=O)c1ccc(O)cc1.
What is the InChIKey of 4-[1-[(1,1-dioxothiolan-2-yl)methylamino]ethyl]phenol?
The InChIKey is QAAXGYOMVUADNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO3S/c1-10(11-4-6-12(15)7-5-11)14-9-13-3-2-8-18(13,16)17/h4-7,10,13-15H,2-3,8-9H2,1H3.
What are the key properties of 4-[1-[(1,1-dioxothiolan-2-yl)methylamino]ethyl]phenol?
4-[1-[(1,1-dioxothiolan-2-yl)methylamino]ethyl]phenol has a molecular weight of 269.37 g/mol, XLogP of 1.62, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[(1,1-dioxothiolan-2-yl)methylamino]ethyl]phenol is sourced from PubChem (CID 81038413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).