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

C11H12ClNO3S — CID 112606991

IUPAC2-chloro-6-[[(1,1-dioxo-2,3-dihydrothiophen-3-yl)amino]methyl]phenol
SMILESO=S1(=O)C=CC(NCc2cccc(Cl)c2O)C1
InChIInChI=1S/C11H12ClNO3S/c12-10-3-1-2-8(11(10)14)6-13-9-4-5-17(15,16)7-9/h1-5,9,13-14H,6-7H2
InChIKeyGOJCEJOIPBHDDR-UHFFFAOYSA-N
MW273.74 g/mol
LogP1.45
Rot. Bonds3

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

2-chloro-6-[[(1,1-dioxo-2,3-dihydrothiophen-3-yl)amino]methyl]phenol (PubChem CID 112606991) has the molecular formula C11H12ClNO3S and a molecular weight of 273.74 g/mol. Its IUPAC name is 2-chloro-6-[[(1,1-dioxo-2,3-dihydrothiophen-3-yl)amino]methyl]phenol.

Molecular Properties

Compound Name2-chloro-6-[[(1,1-dioxo-2,3-dihydrothiophen-3-yl)amino]methyl]phenol
PubChem CID112606991
Molecular FormulaC11H12ClNO3S
Molecular Weight273.74 g/mol
Exact Mass273.02
IUPAC Name2-chloro-6-[[(1,1-dioxo-2,3-dihydrothiophen-3-yl)amino]methyl]phenol
SMILESO=S1(=O)C=CC(NCc2cccc(Cl)c2O)C1
InChIInChI=1S/C11H12ClNO3S/c12-10-3-1-2-8(11(10)14)6-13-9-4-5-17(15,16)7-9/h1-5,9,13-14H,6-7H2
InChIKeyGOJCEJOIPBHDDR-UHFFFAOYSA-N
XLogP1.45
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.74
LogP ≤ 51.45
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

N-[2-[[(1,1-dioxo-2,3-dihydrothiophen-3-yl)amino]methyl]phenyl]acetamide
CID 66419453
(1R,5S)-5-[(3-chloro-2-hydroxyphenyl)methylamino]cyclohex-3-ene-1-carboxylic acid
CID 166267737
1,1-dioxo-N-(1,2,3,4-tetrahydroquinolin-8-ylmethyl)-2,3-dihydrothiophen-3-amine
CID 80650427
3-[[(1,1-dioxo-2,3-dihydrothiophen-3-yl)amino]methyl]thiophene-2-carboxylic acid
CID 103255034
2-chloro-6-[(cyclopent-3-en-1-ylamino)methyl]phenol
CID 115908319
2-[2-(aminomethyl)phenyl]-N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)acetamide
CID 81322778
4-[[(1,1-dioxo-2,3-dihydrothiophen-3-yl)amino]methyl]-3-methylbenzamide
CID 114480478
2-chloro-6-[[(2-hydroxycyclopentyl)amino]methyl]phenol
CID 115907651
2-chloro-6-[[(3-methyl-1,1-dioxothiolan-3-yl)amino]methyl]phenol
CID 112606448
1,1-dioxo-N-[(2,4,5-trimethoxyphenyl)methyl]-2,3-dihydrothiophen-3-amine
CID 60694676
2-chloro-6-[[(1-methylpyrrolidin-3-yl)amino]methyl]phenol
CID 112554706
2-chloro-6-(methylaminomethyl)phenol;hydrochloride
CID 135396200

Frequently Asked Questions

What is the IUPAC name of 2-chloro-6-[[(1,1-dioxo-2,3-dihydrothiophen-3-yl)amino]methyl]phenol?
The IUPAC name of 2-chloro-6-[[(1,1-dioxo-2,3-dihydrothiophen-3-yl)amino]methyl]phenol (CID 112606991) is 2-chloro-6-[[(1,1-dioxo-2,3-dihydrothiophen-3-yl)amino]methyl]phenol.
What is the SMILES notation for 2-chloro-6-[[(1,1-dioxo-2,3-dihydrothiophen-3-yl)amino]methyl]phenol?
The canonical SMILES for 2-chloro-6-[[(1,1-dioxo-2,3-dihydrothiophen-3-yl)amino]methyl]phenol is O=S1(=O)C=CC(NCc2cccc(Cl)c2O)C1.
What is the InChIKey of 2-chloro-6-[[(1,1-dioxo-2,3-dihydrothiophen-3-yl)amino]methyl]phenol?
The InChIKey is GOJCEJOIPBHDDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12ClNO3S/c12-10-3-1-2-8(11(10)14)6-13-9-4-5-17(15,16)7-9/h1-5,9,13-14H,6-7H2.
What are the key properties of 2-chloro-6-[[(1,1-dioxo-2,3-dihydrothiophen-3-yl)amino]methyl]phenol?
2-chloro-6-[[(1,1-dioxo-2,3-dihydrothiophen-3-yl)amino]methyl]phenol has a molecular weight of 273.74 g/mol, XLogP of 1.45, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-6-[[(1,1-dioxo-2,3-dihydrothiophen-3-yl)amino]methyl]phenol is sourced from PubChem (CID 112606991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).