2-ethoxy-4-[[(3-methyl-1,1-dioxothiolan-3-yl)amino]methyl]phenol

C14H21NO4S — CID 43679743

IUPAC2-ethoxy-4-[[(3-methyl-1,1-dioxothiolan-3-yl)amino]methyl]phenol
SMILESCCOc1cc(CNC2(C)CCS(=O)(=O)C2)ccc1O
InChIInChI=1S/C14H21NO4S/c1-3-19-13-8-11(4-5-12(13)16)9-15-14(2)6-7-20(17,18)10-14/h4-5,8,15-16H,3,6-7,9-10H2,1-2H3
InChIKeyJFRZABKRUSFXQU-UHFFFAOYSA-N
MW299.39 g/mol
LogP1.46
Rot. Bonds5

About 2-ethoxy-4-[[(3-methyl-1,1-dioxothiolan-3-yl)amino]methyl]phenol

2-ethoxy-4-[[(3-methyl-1,1-dioxothiolan-3-yl)amino]methyl]phenol (PubChem CID 43679743) has the molecular formula C14H21NO4S and a molecular weight of 299.39 g/mol. Its IUPAC name is 2-ethoxy-4-[[(3-methyl-1,1-dioxothiolan-3-yl)amino]methyl]phenol.

Molecular Properties

Compound Name2-ethoxy-4-[[(3-methyl-1,1-dioxothiolan-3-yl)amino]methyl]phenol
PubChem CID43679743
Molecular FormulaC14H21NO4S
Molecular Weight299.39 g/mol
Exact Mass299.12
IUPAC Name2-ethoxy-4-[[(3-methyl-1,1-dioxothiolan-3-yl)amino]methyl]phenol
SMILESCCOc1cc(CNC2(C)CCS(=O)(=O)C2)ccc1O
InChIInChI=1S/C14H21NO4S/c1-3-19-13-8-11(4-5-12(13)16)9-15-14(2)6-7-20(17,18)10-14/h4-5,8,15-16H,3,6-7,9-10H2,1-2H3
InChIKeyJFRZABKRUSFXQU-UHFFFAOYSA-N
XLogP1.46
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.39
LogP ≤ 51.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2,6-dimethoxy-4-[[(3-methyl-1,1-dioxothiolan-3-yl)amino]methyl]phenol
CID 43679702
N-(2,3-dihydro-1H-isoindol-5-ylmethyl)-3-methyl-1,1-dioxothiolan-3-amine
CID 103998216
N-[(4-bromo-3-fluorophenyl)methyl]-3-methyl-1,1-dioxothiolan-3-amine
CID 81436602
N-[(3-chloro-4-fluorophenyl)methyl]-3-methyl-1,1-dioxothiolan-3-amine
CID 81145602
2-ethoxy-4-(methylaminomethyl)phenol
CID 16776359
N-[(3-ethoxy-4-methoxyphenyl)methyl]-1-methylcyclopentan-1-amine
CID 61365376
N-[[3-(difluoromethyl)phenyl]methyl]-3-methyl-1,1-dioxothiolan-3-amine
CID 115526152
methyl 5-[[(3-methyl-1,1-dioxothiolan-3-yl)amino]methyl]furan-2-carboxylate
CID 43424921
3-chloro-2-[[(3-methyl-1,1-dioxothiolan-3-yl)amino]methyl]phenol
CID 78994337
[2-[[(3S)-3-methyl-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 3,4-diethoxybenzoate
CID 8708036
methyl 5-[[(3-methyl-1,1-dioxothiolan-3-yl)amino]methyl]-1H-pyrrole-2-carboxylate
CID 79415953
2-ethoxy-4-(propylaminomethyl)phenol;hydrochloride
CID 53256552

Frequently Asked Questions

What is the IUPAC name of 2-ethoxy-4-[[(3-methyl-1,1-dioxothiolan-3-yl)amino]methyl]phenol?
The IUPAC name of 2-ethoxy-4-[[(3-methyl-1,1-dioxothiolan-3-yl)amino]methyl]phenol (CID 43679743) is 2-ethoxy-4-[[(3-methyl-1,1-dioxothiolan-3-yl)amino]methyl]phenol.
What is the SMILES notation for 2-ethoxy-4-[[(3-methyl-1,1-dioxothiolan-3-yl)amino]methyl]phenol?
The canonical SMILES for 2-ethoxy-4-[[(3-methyl-1,1-dioxothiolan-3-yl)amino]methyl]phenol is CCOc1cc(CNC2(C)CCS(=O)(=O)C2)ccc1O.
What is the InChIKey of 2-ethoxy-4-[[(3-methyl-1,1-dioxothiolan-3-yl)amino]methyl]phenol?
The InChIKey is JFRZABKRUSFXQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO4S/c1-3-19-13-8-11(4-5-12(13)16)9-15-14(2)6-7-20(17,18)10-14/h4-5,8,15-16H,3,6-7,9-10H2,1-2H3.
What are the key properties of 2-ethoxy-4-[[(3-methyl-1,1-dioxothiolan-3-yl)amino]methyl]phenol?
2-ethoxy-4-[[(3-methyl-1,1-dioxothiolan-3-yl)amino]methyl]phenol has a molecular weight of 299.39 g/mol, XLogP of 1.46, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethoxy-4-[[(3-methyl-1,1-dioxothiolan-3-yl)amino]methyl]phenol is sourced from PubChem (CID 43679743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).