N-(1,1-dioxothian-3-yl)-2,5-dihydroxybenzamide

C12H15NO5S — CID 107723081

IUPACN-(1,1-dioxothian-3-yl)-2,5-dihydroxybenzamide
SMILESO=C(NC1CCCS(=O)(=O)C1)c1cc(O)ccc1O
InChIInChI=1S/C12H15NO5S/c14-9-3-4-11(15)10(6-9)12(16)13-8-2-1-5-19(17,18)7-8/h3-4,6,8,14-15H,1-2,5,7H2,(H,13,16)
InChIKeyCZUDMQONOQYHTB-UHFFFAOYSA-N
MW285.32 g/mol
LogP0.40
Rot. Bonds2

About N-(1,1-dioxothian-3-yl)-2,5-dihydroxybenzamide

N-(1,1-dioxothian-3-yl)-2,5-dihydroxybenzamide (PubChem CID 107723081) has the molecular formula C12H15NO5S and a molecular weight of 285.32 g/mol. Its IUPAC name is N-(1,1-dioxothian-3-yl)-2,5-dihydroxybenzamide.

Molecular Properties

Compound NameN-(1,1-dioxothian-3-yl)-2,5-dihydroxybenzamide
PubChem CID107723081
Molecular FormulaC12H15NO5S
Molecular Weight285.32 g/mol
Exact Mass285.07
IUPAC NameN-(1,1-dioxothian-3-yl)-2,5-dihydroxybenzamide
SMILESO=C(NC1CCCS(=O)(=O)C1)c1cc(O)ccc1O
InChIInChI=1S/C12H15NO5S/c14-9-3-4-11(15)10(6-9)12(16)13-8-2-1-5-19(17,18)7-8/h3-4,6,8,14-15H,1-2,5,7H2,(H,13,16)
InChIKeyCZUDMQONOQYHTB-UHFFFAOYSA-N
XLogP0.40
TPSA103.70 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
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

N-(1,1-dioxothian-3-yl)-2-hydroxy-5-iodobenzamide
CID 103710763
N-(1,1-dioxothian-3-yl)-4-hydroxybenzamide
CID 63921781
N-(1,1-dioxothian-3-yl)-2-hydroxy-4-methylbenzamide
CID 63921974
N-[(3R)-1,1-dioxothiolan-3-yl]-2-hydroxy-5-propan-2-ylbenzamide
CID 94801529
2,5-dibromo-N-(1,1-dioxothian-3-yl)benzamide
CID 114372378
2,5-dihydroxy-N-(thian-3-yl)benzamide
CID 107723796
5-bromo-N-(1,1-dioxothian-3-yl)-2-methylbenzamide
CID 65309683
N-[(3S)-1,1-dioxothian-3-yl]-5-fluoro-2-methylbenzamide
CID 96547544
4-amino-N-(1,1-dioxothian-3-yl)-2-methylbenzamide
CID 63924859
4-amino-N-(1,1-dioxothian-3-yl)-2-fluorobenzamide
CID 63924658
N-(1,1-dioxothian-3-yl)-2-fluoro-5-sulfanylbenzamide
CID 107030226
5-amino-N-(1,1-dioxothian-3-yl)-2-fluorobenzamide
CID 63924068

Frequently Asked Questions

What is the IUPAC name of N-(1,1-dioxothian-3-yl)-2,5-dihydroxybenzamide?
The IUPAC name of N-(1,1-dioxothian-3-yl)-2,5-dihydroxybenzamide (CID 107723081) is N-(1,1-dioxothian-3-yl)-2,5-dihydroxybenzamide.
What is the SMILES notation for N-(1,1-dioxothian-3-yl)-2,5-dihydroxybenzamide?
The canonical SMILES for N-(1,1-dioxothian-3-yl)-2,5-dihydroxybenzamide is O=C(NC1CCCS(=O)(=O)C1)c1cc(O)ccc1O.
What is the InChIKey of N-(1,1-dioxothian-3-yl)-2,5-dihydroxybenzamide?
The InChIKey is CZUDMQONOQYHTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO5S/c14-9-3-4-11(15)10(6-9)12(16)13-8-2-1-5-19(17,18)7-8/h3-4,6,8,14-15H,1-2,5,7H2,(H,13,16).
What are the key properties of N-(1,1-dioxothian-3-yl)-2,5-dihydroxybenzamide?
N-(1,1-dioxothian-3-yl)-2,5-dihydroxybenzamide has a molecular weight of 285.32 g/mol, XLogP of 0.40, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,1-dioxothian-3-yl)-2,5-dihydroxybenzamide is sourced from PubChem (CID 107723081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).