2-chloro-6-[[(3-methyl-1,1-dioxothiolan-3-yl)amino]methyl]phenol

C12H16ClNO3S — CID 112606448

IUPAC2-chloro-6-[[(3-methyl-1,1-dioxothiolan-3-yl)amino]methyl]phenol
SMILESCC1(NCc2cccc(Cl)c2O)CCS(=O)(=O)C1
InChIInChI=1S/C12H16ClNO3S/c1-12(5-6-18(16,17)8-12)14-7-9-3-2-4-10(13)11(9)15/h2-4,14-15H,5-8H2,1H3
InChIKeyPRYYFWKVKAHLMH-UHFFFAOYSA-N
MW289.78 g/mol
LogP1.71
Rot. Bonds3

About 2-chloro-6-[[(3-methyl-1,1-dioxothiolan-3-yl)amino]methyl]phenol

2-chloro-6-[[(3-methyl-1,1-dioxothiolan-3-yl)amino]methyl]phenol (PubChem CID 112606448) has the molecular formula C12H16ClNO3S and a molecular weight of 289.78 g/mol. Its IUPAC name is 2-chloro-6-[[(3-methyl-1,1-dioxothiolan-3-yl)amino]methyl]phenol.

Molecular Properties

Compound Name2-chloro-6-[[(3-methyl-1,1-dioxothiolan-3-yl)amino]methyl]phenol
PubChem CID112606448
Molecular FormulaC12H16ClNO3S
Molecular Weight289.78 g/mol
Exact Mass289.05
IUPAC Name2-chloro-6-[[(3-methyl-1,1-dioxothiolan-3-yl)amino]methyl]phenol
SMILESCC1(NCc2cccc(Cl)c2O)CCS(=O)(=O)C1
InChIInChI=1S/C12H16ClNO3S/c1-12(5-6-18(16,17)8-12)14-7-9-3-2-4-10(13)11(9)15/h2-4,14-15H,5-8H2,1H3
InChIKeyPRYYFWKVKAHLMH-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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Frequently Asked Questions

What is the IUPAC name of 2-chloro-6-[[(3-methyl-1,1-dioxothiolan-3-yl)amino]methyl]phenol?
The IUPAC name of 2-chloro-6-[[(3-methyl-1,1-dioxothiolan-3-yl)amino]methyl]phenol (CID 112606448) is 2-chloro-6-[[(3-methyl-1,1-dioxothiolan-3-yl)amino]methyl]phenol.
What is the SMILES notation for 2-chloro-6-[[(3-methyl-1,1-dioxothiolan-3-yl)amino]methyl]phenol?
The canonical SMILES for 2-chloro-6-[[(3-methyl-1,1-dioxothiolan-3-yl)amino]methyl]phenol is CC1(NCc2cccc(Cl)c2O)CCS(=O)(=O)C1.
What is the InChIKey of 2-chloro-6-[[(3-methyl-1,1-dioxothiolan-3-yl)amino]methyl]phenol?
The InChIKey is PRYYFWKVKAHLMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16ClNO3S/c1-12(5-6-18(16,17)8-12)14-7-9-3-2-4-10(13)11(9)15/h2-4,14-15H,5-8H2,1H3.
What are the key properties of 2-chloro-6-[[(3-methyl-1,1-dioxothiolan-3-yl)amino]methyl]phenol?
2-chloro-6-[[(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 2-chloro-6-[[(3-methyl-1,1-dioxothiolan-3-yl)amino]methyl]phenol is sourced from PubChem (CID 112606448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).