4-[2-(1,1-dioxothiolan-3-yl)-2-(methylamino)ethyl]phenol

C13H19NO3S — CID 115336672

IUPAC4-[2-(1,1-dioxothiolan-3-yl)-2-(methylamino)ethyl]phenol
SMILESCNC(Cc1ccc(O)cc1)C1CCS(=O)(=O)C1
InChIInChI=1S/C13H19NO3S/c1-14-13(11-6-7-18(16,17)9-11)8-10-2-4-12(15)5-3-10/h2-5,11,13-15H,6-9H2,1H3
InChIKeyXFWLCXPGIDUZOU-UHFFFAOYSA-N
MW269.37 g/mol
LogP0.96
Rot. Bonds4

About 4-[2-(1,1-dioxothiolan-3-yl)-2-(methylamino)ethyl]phenol

4-[2-(1,1-dioxothiolan-3-yl)-2-(methylamino)ethyl]phenol (PubChem CID 115336672) has the molecular formula C13H19NO3S and a molecular weight of 269.37 g/mol. Its IUPAC name is 4-[2-(1,1-dioxothiolan-3-yl)-2-(methylamino)ethyl]phenol.

Molecular Properties

Compound Name4-[2-(1,1-dioxothiolan-3-yl)-2-(methylamino)ethyl]phenol
PubChem CID115336672
Molecular FormulaC13H19NO3S
Molecular Weight269.37 g/mol
Exact Mass269.11
IUPAC Name4-[2-(1,1-dioxothiolan-3-yl)-2-(methylamino)ethyl]phenol
SMILESCNC(Cc1ccc(O)cc1)C1CCS(=O)(=O)C1
InChIInChI=1S/C13H19NO3S/c1-14-13(11-6-7-18(16,17)9-11)8-10-2-4-12(15)5-3-10/h2-5,11,13-15H,6-9H2,1H3
InChIKeyXFWLCXPGIDUZOU-UHFFFAOYSA-N
XLogP0.96
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 ≤ 50.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-(1,1-dioxothiolan-3-yl)-2-(4-ethylphenyl)-N-methylethanamine
CID 115336770
2-(4-chloro-2-fluorophenyl)-1-(1,1-dioxothiolan-3-yl)-N-methylethanamine
CID 114856740
1-(1,1-dioxothiolan-3-yl)-N-ethyl-2-(4-fluorophenyl)ethanamine
CID 64905384
1-(1,1-dioxothiolan-3-yl)-N-methyl-3-phenylpropan-1-amine
CID 55128835
2-(2,5-difluorophenyl)-1-(1,1-dioxothiolan-3-yl)-N-methylethanamine
CID 115336742
2-(5-chloro-2-fluorophenyl)-1-(1,1-dioxothiolan-3-yl)-N-methylethanamine
CID 103049012
[1-(1,1-dioxothiolan-3-yl)-2-phenylethyl]hydrazine
CID 105258752
1-(1,1-dioxothiolan-3-yl)-2-(2-fluoro-3-methoxyphenyl)-N-methylethanamine
CID 104794224
4-[(1,1-dioxothiolan-3-yl)-hydroxymethyl]phenol
CID 115044716
1-(1,1-dioxothiolan-3-yl)-N-methyl-2-(1-methylindazol-3-yl)ethanamine
CID 115336622
(2R)-2-[[(3S)-1,1-dioxothiolan-3-yl]amino]-3-(4-hydroxyphenyl)propanoic acid
CID 7088098
(2S)-2-amino-N-(1,1-dioxothiolan-3-yl)-3-(4-hydroxyphenyl)propanamide
CID 61149291

Frequently Asked Questions

What is the IUPAC name of 4-[2-(1,1-dioxothiolan-3-yl)-2-(methylamino)ethyl]phenol?
The IUPAC name of 4-[2-(1,1-dioxothiolan-3-yl)-2-(methylamino)ethyl]phenol (CID 115336672) is 4-[2-(1,1-dioxothiolan-3-yl)-2-(methylamino)ethyl]phenol.
What is the SMILES notation for 4-[2-(1,1-dioxothiolan-3-yl)-2-(methylamino)ethyl]phenol?
The canonical SMILES for 4-[2-(1,1-dioxothiolan-3-yl)-2-(methylamino)ethyl]phenol is CNC(Cc1ccc(O)cc1)C1CCS(=O)(=O)C1.
What is the InChIKey of 4-[2-(1,1-dioxothiolan-3-yl)-2-(methylamino)ethyl]phenol?
The InChIKey is XFWLCXPGIDUZOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO3S/c1-14-13(11-6-7-18(16,17)9-11)8-10-2-4-12(15)5-3-10/h2-5,11,13-15H,6-9H2,1H3.
What are the key properties of 4-[2-(1,1-dioxothiolan-3-yl)-2-(methylamino)ethyl]phenol?
4-[2-(1,1-dioxothiolan-3-yl)-2-(methylamino)ethyl]phenol has a molecular weight of 269.37 g/mol, XLogP of 0.96, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(1,1-dioxothiolan-3-yl)-2-(methylamino)ethyl]phenol is sourced from PubChem (CID 115336672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).