N-[4-(hydroxymethyl)phenyl]-1,1-dioxothiolane-3-carboxamide

C12H15NO4S — CID 64793559

IUPACN-[4-(hydroxymethyl)phenyl]-1,1-dioxothiolane-3-carboxamide
SMILESO=C(Nc1ccc(CO)cc1)C1CCS(=O)(=O)C1
InChIInChI=1S/C12H15NO4S/c14-7-9-1-3-11(4-2-9)13-12(15)10-5-6-18(16,17)8-10/h1-4,10,14H,5-8H2,(H,13,15)
InChIKeySRIAPZBOHJDMJD-UHFFFAOYSA-N
MW269.32 g/mol
LogP0.55
Rot. Bonds3

About N-[4-(hydroxymethyl)phenyl]-1,1-dioxothiolane-3-carboxamide

N-[4-(hydroxymethyl)phenyl]-1,1-dioxothiolane-3-carboxamide (PubChem CID 64793559) has the molecular formula C12H15NO4S and a molecular weight of 269.32 g/mol. Its IUPAC name is N-[4-(hydroxymethyl)phenyl]-1,1-dioxothiolane-3-carboxamide.

Molecular Properties

Compound NameN-[4-(hydroxymethyl)phenyl]-1,1-dioxothiolane-3-carboxamide
PubChem CID64793559
Molecular FormulaC12H15NO4S
Molecular Weight269.32 g/mol
Exact Mass269.07
IUPAC NameN-[4-(hydroxymethyl)phenyl]-1,1-dioxothiolane-3-carboxamide
SMILESO=C(Nc1ccc(CO)cc1)C1CCS(=O)(=O)C1
InChIInChI=1S/C12H15NO4S/c14-7-9-1-3-11(4-2-9)13-12(15)10-5-6-18(16,17)8-10/h1-4,10,14H,5-8H2,(H,13,15)
InChIKeySRIAPZBOHJDMJD-UHFFFAOYSA-N
XLogP0.55
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 ≤ 50.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[[4-(hydroxymethyl)phenyl]methyl]-1,1-dioxothiolane-3-carboxamide
CID 107231377
1,1-dioxo-N-[4-(2-trimethylsilylethyl)phenyl]thiolane-3-carboxamide
CID 126819818
1,1-dioxo-N-[4-(propylaminomethyl)phenyl]thiolane-3-carboxamide
CID 106910300
N-[4-(hydroxymethyl)phenyl]cyclobutanecarboxamide
CID 64792635
(3S)-1,1-dioxo-N-(4-propan-2-ylphenyl)thiolane-3-carboxamide
CID 51463150
1,1-dioxo-N-(4-sulfamoylphenyl)thiolane-3-carboxamide
CID 60674860
N-(3,4-dichlorophenyl)-1,1-dioxothiolane-3-carboxamide
CID 17466033
1,1-dioxo-N-(4-phenyldiazenylphenyl)thiolane-3-carboxamide
CID 71901635
(3R)-1,1-dioxo-N-(4-piperidin-1-ylphenyl)thiolane-3-carboxamide
CID 40952898
N-(3-amino-4-ethylphenyl)-1,1-dioxothiolane-3-carboxamide
CID 62057642
N-[4-[(3-methylpiperidin-1-yl)methyl]phenyl]-1,1-dioxothiolane-3-carboxamide
CID 55714823
N-[4-[[4-(hydroxymethyl)phenyl]methylamino]phenyl]cyclopropanecarboxamide
CID 110006449

Frequently Asked Questions

What is the IUPAC name of N-[4-(hydroxymethyl)phenyl]-1,1-dioxothiolane-3-carboxamide?
The IUPAC name of N-[4-(hydroxymethyl)phenyl]-1,1-dioxothiolane-3-carboxamide (CID 64793559) is N-[4-(hydroxymethyl)phenyl]-1,1-dioxothiolane-3-carboxamide.
What is the SMILES notation for N-[4-(hydroxymethyl)phenyl]-1,1-dioxothiolane-3-carboxamide?
The canonical SMILES for N-[4-(hydroxymethyl)phenyl]-1,1-dioxothiolane-3-carboxamide is O=C(Nc1ccc(CO)cc1)C1CCS(=O)(=O)C1.
What is the InChIKey of N-[4-(hydroxymethyl)phenyl]-1,1-dioxothiolane-3-carboxamide?
The InChIKey is SRIAPZBOHJDMJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO4S/c14-7-9-1-3-11(4-2-9)13-12(15)10-5-6-18(16,17)8-10/h1-4,10,14H,5-8H2,(H,13,15).
What are the key properties of N-[4-(hydroxymethyl)phenyl]-1,1-dioxothiolane-3-carboxamide?
N-[4-(hydroxymethyl)phenyl]-1,1-dioxothiolane-3-carboxamide has a molecular weight of 269.32 g/mol, XLogP of 0.55, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(hydroxymethyl)phenyl]-1,1-dioxothiolane-3-carboxamide is sourced from PubChem (CID 64793559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).