N-[(1,1-dioxothiolan-3-yl)methyl]-3-hydroxybenzamide

C12H15NO4S — CID 62131621

IUPACN-[(1,1-dioxothiolan-3-yl)methyl]-3-hydroxybenzamide
SMILESO=C(NCC1CCS(=O)(=O)C1)c1cccc(O)c1
InChIInChI=1S/C12H15NO4S/c14-11-3-1-2-10(6-11)12(15)13-7-9-4-5-18(16,17)8-9/h1-3,6,9,14H,4-5,7-8H2,(H,13,15)
InChIKeyKEYPBJVUDALVTG-UHFFFAOYSA-N
MW269.32 g/mol
LogP0.56
Rot. Bonds3

About N-[(1,1-dioxothiolan-3-yl)methyl]-3-hydroxybenzamide

N-[(1,1-dioxothiolan-3-yl)methyl]-3-hydroxybenzamide (PubChem CID 62131621) has the molecular formula C12H15NO4S and a molecular weight of 269.32 g/mol. Its IUPAC name is N-[(1,1-dioxothiolan-3-yl)methyl]-3-hydroxybenzamide.

Molecular Properties

Compound NameN-[(1,1-dioxothiolan-3-yl)methyl]-3-hydroxybenzamide
PubChem CID62131621
Molecular FormulaC12H15NO4S
Molecular Weight269.32 g/mol
Exact Mass269.07
IUPAC NameN-[(1,1-dioxothiolan-3-yl)methyl]-3-hydroxybenzamide
SMILESO=C(NCC1CCS(=O)(=O)C1)c1cccc(O)c1
InChIInChI=1S/C12H15NO4S/c14-11-3-1-2-10(6-11)12(15)13-7-9-4-5-18(16,17)8-9/h1-3,6,9,14H,4-5,7-8H2,(H,13,15)
InChIKeyKEYPBJVUDALVTG-UHFFFAOYSA-N
XLogP0.56
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.32
LogP ≤ 50.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-chloro-N-[(1,1-dioxothiolan-3-yl)methyl]benzamide
CID 47156867
N-[(1,1-dioxothiolan-3-yl)methyl]pyridine-3-carboxamide
CID 47156864
3-[[(1,1-dioxothiolan-3-yl)methylamino]methyl]phenol
CID 60733467
3-[(2-cyanophenyl)methoxy]-N-[(1,1-dioxothiolan-3-yl)methyl]benzamide
CID 60571650
2-(aminomethyl)-N-[(1,1-dioxothiolan-3-yl)methyl]pyridine-4-carboxamide
CID 114326143
1-[(1,1-dioxothiolan-3-yl)methyl]-3-[3-[(1,1-dioxothiolan-3-yl)methylcarbamoylamino]phenyl]urea
CID 102566899
N-[(1,1-dioxothiolan-3-yl)methyl]-6-oxo-1H-pyridine-2-carboxamide
CID 114040333
3-[(3,5-dimethylpyrazol-1-yl)methyl]-N-[(1,1-dioxothiolan-3-yl)methyl]benzamide
CID 51128124
N-[(1,1-dioxothiolan-3-yl)methyl]-2-phenylmethoxypyridine-4-carboxamide
CID 60566835
N-[(1,1-dioxothiolan-3-yl)methyl]-6-methylpyridine-2-carboxamide
CID 47157029
N-[[(3S)-1,1-dioxothiolan-3-yl]methyl]-2-(methoxymethyl)benzamide
CID 94021918
2-amino-6-chloro-N-[(1,1-dioxothiolan-3-yl)methyl]benzamide
CID 63659868

Frequently Asked Questions

What is the IUPAC name of N-[(1,1-dioxothiolan-3-yl)methyl]-3-hydroxybenzamide?
The IUPAC name of N-[(1,1-dioxothiolan-3-yl)methyl]-3-hydroxybenzamide (CID 62131621) is N-[(1,1-dioxothiolan-3-yl)methyl]-3-hydroxybenzamide.
What is the SMILES notation for N-[(1,1-dioxothiolan-3-yl)methyl]-3-hydroxybenzamide?
The canonical SMILES for N-[(1,1-dioxothiolan-3-yl)methyl]-3-hydroxybenzamide is O=C(NCC1CCS(=O)(=O)C1)c1cccc(O)c1.
What is the InChIKey of N-[(1,1-dioxothiolan-3-yl)methyl]-3-hydroxybenzamide?
The InChIKey is KEYPBJVUDALVTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO4S/c14-11-3-1-2-10(6-11)12(15)13-7-9-4-5-18(16,17)8-9/h1-3,6,9,14H,4-5,7-8H2,(H,13,15).
What are the key properties of N-[(1,1-dioxothiolan-3-yl)methyl]-3-hydroxybenzamide?
N-[(1,1-dioxothiolan-3-yl)methyl]-3-hydroxybenzamide has a molecular weight of 269.32 g/mol, XLogP of 0.56, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1,1-dioxothiolan-3-yl)methyl]-3-hydroxybenzamide is sourced from PubChem (CID 62131621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).