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

C12H16ClNO3S — CID 78994337

IUPAC3-chloro-2-[[(3-methyl-1,1-dioxothiolan-3-yl)amino]methyl]phenol
SMILESCC1(NCc2c(O)cccc2Cl)CCS(=O)(=O)C1
InChIInChI=1S/C12H16ClNO3S/c1-12(5-6-18(16,17)8-12)14-7-9-10(13)3-2-4-11(9)15/h2-4,14-15H,5-8H2,1H3
InChIKeyZDCMGQKLTIDBRH-UHFFFAOYSA-N
MW289.78 g/mol
LogP1.71
Rot. Bonds3

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

3-chloro-2-[[(3-methyl-1,1-dioxothiolan-3-yl)amino]methyl]phenol (PubChem CID 78994337) has the molecular formula C12H16ClNO3S and a molecular weight of 289.78 g/mol. Its IUPAC name is 3-chloro-2-[[(3-methyl-1,1-dioxothiolan-3-yl)amino]methyl]phenol.

Molecular Properties

Compound Name3-chloro-2-[[(3-methyl-1,1-dioxothiolan-3-yl)amino]methyl]phenol
PubChem CID78994337
Molecular FormulaC12H16ClNO3S
Molecular Weight289.78 g/mol
Exact Mass289.05
IUPAC Name3-chloro-2-[[(3-methyl-1,1-dioxothiolan-3-yl)amino]methyl]phenol
SMILESCC1(NCc2c(O)cccc2Cl)CCS(=O)(=O)C1
InChIInChI=1S/C12H16ClNO3S/c1-12(5-6-18(16,17)8-12)14-7-9-10(13)3-2-4-11(9)15/h2-4,14-15H,5-8H2,1H3
InChIKeyZDCMGQKLTIDBRH-UHFFFAOYSA-N
XLogP1.71
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.78
LogP ≤ 51.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Related Compounds

2-chloro-6-[[(3-methyl-1,1-dioxothiolan-3-yl)amino]methyl]phenol
CID 112606448
N-[(2-chlorophenyl)methyl]-3-methyl-1,1-dioxothiolan-3-amine
CID 43424910
N-[(2-chloro-3-fluorophenyl)methyl]-3-methyl-1,1-dioxothiolan-3-amine
CID 112651979
N-[(3-chloro-4-fluorophenyl)methyl]-3-methyl-1,1-dioxothiolan-3-amine
CID 81145602
N-[(5-bromo-2-chlorophenyl)methyl]-3-methyl-1,1-dioxothiolan-3-amine
CID 103952668
3-chloro-2-[[(1-methylcyclopropyl)methylamino]methyl]phenol
CID 103724323
N-[[3-(difluoromethyl)phenyl]methyl]-3-methyl-1,1-dioxothiolan-3-amine
CID 115526152
3-chloro-2-[[(1-methylcyclobutyl)methylamino]methyl]phenol
CID 103735921
2-(2-chlorophenoxy)-N-(3-methyl-1,1-dioxothiolan-3-yl)acetamide
CID 18157918
2-ethoxy-4-[[(3-methyl-1,1-dioxothiolan-3-yl)amino]methyl]phenol
CID 43679743
N-[(4-bromo-2-fluorophenyl)methyl]-3-methyl-1,1-dioxothiolan-3-amine
CID 43424919
2-(2,5-dichlorophenyl)-N-[(3R)-3-methyl-1,1-dioxothiolan-3-yl]acetamide
CID 95284133

Frequently Asked Questions

What is the IUPAC name of 3-chloro-2-[[(3-methyl-1,1-dioxothiolan-3-yl)amino]methyl]phenol?
The IUPAC name of 3-chloro-2-[[(3-methyl-1,1-dioxothiolan-3-yl)amino]methyl]phenol (CID 78994337) is 3-chloro-2-[[(3-methyl-1,1-dioxothiolan-3-yl)amino]methyl]phenol.
What is the SMILES notation for 3-chloro-2-[[(3-methyl-1,1-dioxothiolan-3-yl)amino]methyl]phenol?
The canonical SMILES for 3-chloro-2-[[(3-methyl-1,1-dioxothiolan-3-yl)amino]methyl]phenol is CC1(NCc2c(O)cccc2Cl)CCS(=O)(=O)C1.
What is the InChIKey of 3-chloro-2-[[(3-methyl-1,1-dioxothiolan-3-yl)amino]methyl]phenol?
The InChIKey is ZDCMGQKLTIDBRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16ClNO3S/c1-12(5-6-18(16,17)8-12)14-7-9-10(13)3-2-4-11(9)15/h2-4,14-15H,5-8H2,1H3.
What are the key properties of 3-chloro-2-[[(3-methyl-1,1-dioxothiolan-3-yl)amino]methyl]phenol?
3-chloro-2-[[(3-methyl-1,1-dioxothiolan-3-yl)amino]methyl]phenol has a molecular weight of 289.78 g/mol, XLogP of 1.71, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-2-[[(3-methyl-1,1-dioxothiolan-3-yl)amino]methyl]phenol is sourced from PubChem (CID 78994337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).