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

C12H16ClNO3S — CID 54915093

IUPAC4-chloro-2-[[(1,1-dioxothiolan-3-yl)methylamino]methyl]phenol
SMILESO=S1(=O)CCC(CNCc2cc(Cl)ccc2O)C1
InChIInChI=1S/C12H16ClNO3S/c13-11-1-2-12(15)10(5-11)7-14-6-9-3-4-18(16,17)8-9/h1-2,5,9,14-15H,3-4,6-8H2
InChIKeySLDGKITWTJQAJH-UHFFFAOYSA-N
MW289.78 g/mol
LogP1.57
Rot. Bonds4

About 4-chloro-2-[[(1,1-dioxothiolan-3-yl)methylamino]methyl]phenol

4-chloro-2-[[(1,1-dioxothiolan-3-yl)methylamino]methyl]phenol (PubChem CID 54915093) has the molecular formula C12H16ClNO3S and a molecular weight of 289.78 g/mol. Its IUPAC name is 4-chloro-2-[[(1,1-dioxothiolan-3-yl)methylamino]methyl]phenol.

Molecular Properties

Compound Name4-chloro-2-[[(1,1-dioxothiolan-3-yl)methylamino]methyl]phenol
PubChem CID54915093
Molecular FormulaC12H16ClNO3S
Molecular Weight289.78 g/mol
Exact Mass289.05
IUPAC Name4-chloro-2-[[(1,1-dioxothiolan-3-yl)methylamino]methyl]phenol
SMILESO=S1(=O)CCC(CNCc2cc(Cl)ccc2O)C1
InChIInChI=1S/C12H16ClNO3S/c13-11-1-2-12(15)10(5-11)7-14-6-9-3-4-18(16,17)8-9/h1-2,5,9,14-15H,3-4,6-8H2
InChIKeySLDGKITWTJQAJH-UHFFFAOYSA-N
XLogP1.57
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.78
LogP ≤ 51.57
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-[(4-chloro-2-nitrophenyl)methyl]-1-(1,1-dioxothiolan-3-yl)methanamine
CID 62101099
4-chloro-2-[(cyclohexylmethylamino)methyl]phenol
CID 25163929
4-[[(1,1-dioxothiolan-3-yl)methylamino]methyl]benzene-1,2-diol
CID 60732747
N-[(2-chloro-3-fluorophenyl)methyl]-1-(1,1-dioxothiolan-3-yl)methanamine
CID 112651888
1-(1,1-dioxothiolan-3-yl)-N-[(2-fluorophenyl)methyl]methanamine
CID 60733465
1-(2,5-dichlorophenyl)-3-(1,1-dioxothiolan-3-yl)propan-2-one
CID 105102489
N-[(2-chloro-5-nitrophenyl)methyl]-1-(1,1-dioxothiolan-3-yl)methanamine
CID 61058268
4-chloro-2-[[(2-hydroxycyclohexyl)methylamino]methyl]phenol
CID 64928657
3-[[(1,1-dioxothiolan-3-yl)methylamino]methyl]phenol
CID 60733467
1-(1,1-dioxothiolan-3-yl)-N-(naphthalen-1-ylmethyl)methanamine
CID 47158148
4-chloro-2-N-[(1,1-dioxothiolan-3-yl)methyl]benzene-1,2-diamine
CID 115468877
5-chloro-2-[(1,1-dioxothiolan-3-yl)methylamino]benzoic acid
CID 62132347

Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-[[(1,1-dioxothiolan-3-yl)methylamino]methyl]phenol?
The IUPAC name of 4-chloro-2-[[(1,1-dioxothiolan-3-yl)methylamino]methyl]phenol (CID 54915093) is 4-chloro-2-[[(1,1-dioxothiolan-3-yl)methylamino]methyl]phenol.
What is the SMILES notation for 4-chloro-2-[[(1,1-dioxothiolan-3-yl)methylamino]methyl]phenol?
The canonical SMILES for 4-chloro-2-[[(1,1-dioxothiolan-3-yl)methylamino]methyl]phenol is O=S1(=O)CCC(CNCc2cc(Cl)ccc2O)C1.
What is the InChIKey of 4-chloro-2-[[(1,1-dioxothiolan-3-yl)methylamino]methyl]phenol?
The InChIKey is SLDGKITWTJQAJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16ClNO3S/c13-11-1-2-12(15)10(5-11)7-14-6-9-3-4-18(16,17)8-9/h1-2,5,9,14-15H,3-4,6-8H2.
What are the key properties of 4-chloro-2-[[(1,1-dioxothiolan-3-yl)methylamino]methyl]phenol?
4-chloro-2-[[(1,1-dioxothiolan-3-yl)methylamino]methyl]phenol has a molecular weight of 289.78 g/mol, XLogP of 1.57, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-[[(1,1-dioxothiolan-3-yl)methylamino]methyl]phenol is sourced from PubChem (CID 54915093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).