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

C14H21NO4S — CID 82982632

IUPAC4-[1-[(1,1-dioxothiolan-3-yl)-methylamino]ethyl]-2-methoxyphenol
SMILESCOc1cc(C(C)N(C)C2CCS(=O)(=O)C2)ccc1O
InChIInChI=1S/C14H21NO4S/c1-10(11-4-5-13(16)14(8-11)19-3)15(2)12-6-7-20(17,18)9-12/h4-5,8,10,12,16H,6-7,9H2,1-3H3
InChIKeyPJKYCTLBCFGABU-UHFFFAOYSA-N
MW299.39 g/mol
LogP1.58
Rot. Bonds4

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

4-[1-[(1,1-dioxothiolan-3-yl)-methylamino]ethyl]-2-methoxyphenol (PubChem CID 82982632) has the molecular formula C14H21NO4S and a molecular weight of 299.39 g/mol. Its IUPAC name is 4-[1-[(1,1-dioxothiolan-3-yl)-methylamino]ethyl]-2-methoxyphenol.

Molecular Properties

Compound Name4-[1-[(1,1-dioxothiolan-3-yl)-methylamino]ethyl]-2-methoxyphenol
PubChem CID82982632
Molecular FormulaC14H21NO4S
Molecular Weight299.39 g/mol
Exact Mass299.12
IUPAC Name4-[1-[(1,1-dioxothiolan-3-yl)-methylamino]ethyl]-2-methoxyphenol
SMILESCOc1cc(C(C)N(C)C2CCS(=O)(=O)C2)ccc1O
InChIInChI=1S/C14H21NO4S/c1-10(11-4-5-13(16)14(8-11)19-3)15(2)12-6-7-20(17,18)9-12/h4-5,8,10,12,16H,6-7,9H2,1-3H3
InChIKeyPJKYCTLBCFGABU-UHFFFAOYSA-N
XLogP1.58
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.39
LogP ≤ 51.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 4-[1-[(1,1-dioxothiolan-3-yl)-methylamino]ethyl]-2-methoxyphenol with MolForge

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Related Compounds

2-methoxy-4-[1-[methyl-(3-methylcyclohexyl)amino]ethyl]phenol
CID 82982306
4-[1-[(1,1-dioxothiolan-3-yl)-methylamino]propyl]phenol
CID 82981785
N-(1,1-dioxothiolan-3-yl)-N-ethyl-2-methoxy-4-propan-2-ylbenzamide
CID 110762934
2-(3,4-dimethoxyphenyl)-N-(1,1-dioxothiolan-3-yl)-N-ethyl-3-methylbutanamide
CID 110300976
2-[cyclopentyl-[1-(4-hydroxy-3-methoxyphenyl)ethyl]amino]acetic acid
CID 65058654
[2-[[(2S)-butan-2-yl]-[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
CID 7860627
2-[[(1,1-dioxothiolan-3-yl)-methylamino]methyl]-4-methoxyphenol
CID 82981858
3-[cyclopropyl-[1-(4-hydroxy-3-methoxyphenyl)ethyl]amino]propanoic acid
CID 65059099
1-[[(1,1-dioxothiolan-3-yl)-methylamino]methyl]-7-methoxynaphthalen-2-ol
CID 51322615
N-(1,1-dioxothiolan-3-yl)-1-(2-methoxyphenyl)-N-methylethane-1,2-diamine
CID 43648599
5-[1-[(1,1-dioxothiolan-3-yl)-methylamino]ethyl]furan-2-carboxylic acid
CID 20990725
N-ethyl-2-[1-(4-hydroxy-3-methoxyphenyl)ethyl-methylamino]acetamide
CID 82978392

Frequently Asked Questions

What is the IUPAC name of 4-[1-[(1,1-dioxothiolan-3-yl)-methylamino]ethyl]-2-methoxyphenol?
The IUPAC name of 4-[1-[(1,1-dioxothiolan-3-yl)-methylamino]ethyl]-2-methoxyphenol (CID 82982632) is 4-[1-[(1,1-dioxothiolan-3-yl)-methylamino]ethyl]-2-methoxyphenol.
What is the SMILES notation for 4-[1-[(1,1-dioxothiolan-3-yl)-methylamino]ethyl]-2-methoxyphenol?
The canonical SMILES for 4-[1-[(1,1-dioxothiolan-3-yl)-methylamino]ethyl]-2-methoxyphenol is COc1cc(C(C)N(C)C2CCS(=O)(=O)C2)ccc1O.
What is the InChIKey of 4-[1-[(1,1-dioxothiolan-3-yl)-methylamino]ethyl]-2-methoxyphenol?
The InChIKey is PJKYCTLBCFGABU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO4S/c1-10(11-4-5-13(16)14(8-11)19-3)15(2)12-6-7-20(17,18)9-12/h4-5,8,10,12,16H,6-7,9H2,1-3H3.
What are the key properties of 4-[1-[(1,1-dioxothiolan-3-yl)-methylamino]ethyl]-2-methoxyphenol?
4-[1-[(1,1-dioxothiolan-3-yl)-methylamino]ethyl]-2-methoxyphenol has a molecular weight of 299.39 g/mol, XLogP of 1.58, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[(1,1-dioxothiolan-3-yl)-methylamino]ethyl]-2-methoxyphenol is sourced from PubChem (CID 82982632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).