N-[(1,1-dioxothiolan-2-yl)methyl]-2,5-dihydroxybenzamide

C12H15NO5S — CID 107723405

IUPACN-[(1,1-dioxothiolan-2-yl)methyl]-2,5-dihydroxybenzamide
SMILESO=C(NCC1CCCS1(=O)=O)c1cc(O)ccc1O
InChIInChI=1S/C12H15NO5S/c14-8-3-4-11(15)10(6-8)12(16)13-7-9-2-1-5-19(9,17)18/h3-4,6,9,14-15H,1-2,5,7H2,(H,13,16)
InChIKeyHCSCWNFYTSPODE-UHFFFAOYSA-N
MW285.32 g/mol
LogP0.40
Rot. Bonds3

About N-[(1,1-dioxothiolan-2-yl)methyl]-2,5-dihydroxybenzamide

N-[(1,1-dioxothiolan-2-yl)methyl]-2,5-dihydroxybenzamide (PubChem CID 107723405) has the molecular formula C12H15NO5S and a molecular weight of 285.32 g/mol. Its IUPAC name is N-[(1,1-dioxothiolan-2-yl)methyl]-2,5-dihydroxybenzamide.

Molecular Properties

Compound NameN-[(1,1-dioxothiolan-2-yl)methyl]-2,5-dihydroxybenzamide
PubChem CID107723405
Molecular FormulaC12H15NO5S
Molecular Weight285.32 g/mol
Exact Mass285.07
IUPAC NameN-[(1,1-dioxothiolan-2-yl)methyl]-2,5-dihydroxybenzamide
SMILESO=C(NCC1CCCS1(=O)=O)c1cc(O)ccc1O
InChIInChI=1S/C12H15NO5S/c14-8-3-4-11(15)10(6-8)12(16)13-7-9-2-1-5-19(9,17)18/h3-4,6,9,14-15H,1-2,5,7H2,(H,13,16)
InChIKeyHCSCWNFYTSPODE-UHFFFAOYSA-N
XLogP0.40
TPSA103.70 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.32
LogP ≤ 50.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroquinone', 'substructure': 'N/A'}

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Related Compounds

2-chloro-N-[(1,1-dioxothiolan-2-yl)methyl]-5-hydroxybenzamide
CID 106502019
3-chloro-N-[(1,1-dioxothiolan-2-yl)methyl]-4-hydroxybenzamide
CID 81040556
N-[[2-(chloromethyl)cyclohexyl]methyl]-2,5-dihydroxybenzamide
CID 107725996
2-amino-N-[(1,1-dioxothiolan-2-yl)methyl]-5-fluorobenzamide
CID 81041232
N-[(1,1-dioxothiolan-2-yl)methyl]-2-methyl-5-sulfanylbenzamide
CID 107032927
N-[(1,1-dioxothiolan-2-yl)methyl]-2-fluoro-5-methylbenzamide
CID 81038448
N-[(2-bromocyclopentyl)methyl]-2,5-dihydroxybenzamide
CID 107726047
2,5-dihydroxy-N-[(3-hydroxycyclobutyl)methyl]benzamide
CID 107724816
N-[(1,1-dioxothiolan-2-yl)methyl]-2-(ethylamino)benzamide
CID 81039861
3-bromo-N-[(1,1-dioxothiolan-2-yl)methyl]benzamide
CID 81039516
5-[(1,1-dioxothiolan-2-yl)methylcarbamoyl]thiophene-2-carboxylic acid
CID 81039815
N-(1,1-dioxothian-3-yl)-2,5-dihydroxybenzamide
CID 107723081

Frequently Asked Questions

What is the IUPAC name of N-[(1,1-dioxothiolan-2-yl)methyl]-2,5-dihydroxybenzamide?
The IUPAC name of N-[(1,1-dioxothiolan-2-yl)methyl]-2,5-dihydroxybenzamide (CID 107723405) is N-[(1,1-dioxothiolan-2-yl)methyl]-2,5-dihydroxybenzamide.
What is the SMILES notation for N-[(1,1-dioxothiolan-2-yl)methyl]-2,5-dihydroxybenzamide?
The canonical SMILES for N-[(1,1-dioxothiolan-2-yl)methyl]-2,5-dihydroxybenzamide is O=C(NCC1CCCS1(=O)=O)c1cc(O)ccc1O.
What is the InChIKey of N-[(1,1-dioxothiolan-2-yl)methyl]-2,5-dihydroxybenzamide?
The InChIKey is HCSCWNFYTSPODE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO5S/c14-8-3-4-11(15)10(6-8)12(16)13-7-9-2-1-5-19(9,17)18/h3-4,6,9,14-15H,1-2,5,7H2,(H,13,16).
What are the key properties of N-[(1,1-dioxothiolan-2-yl)methyl]-2,5-dihydroxybenzamide?
N-[(1,1-dioxothiolan-2-yl)methyl]-2,5-dihydroxybenzamide has a molecular weight of 285.32 g/mol, XLogP of 0.40, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1,1-dioxothiolan-2-yl)methyl]-2,5-dihydroxybenzamide is sourced from PubChem (CID 107723405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).