N-(1,1-dioxothian-3-yl)-2-hydroxy-4-methylbenzamide

C13H17NO4S — CID 63921974

IUPACN-(1,1-dioxothian-3-yl)-2-hydroxy-4-methylbenzamide
SMILESCc1ccc(C(=O)NC2CCCS(=O)(=O)C2)c(O)c1
InChIInChI=1S/C13H17NO4S/c1-9-4-5-11(12(15)7-9)13(16)14-10-3-2-6-19(17,18)8-10/h4-5,7,10,15H,2-3,6,8H2,1H3,(H,14,16)
InChIKeyPFYRVJCXCSKUJX-UHFFFAOYSA-N
MW283.35 g/mol
LogP1.01
Rot. Bonds2

About N-(1,1-dioxothian-3-yl)-2-hydroxy-4-methylbenzamide

N-(1,1-dioxothian-3-yl)-2-hydroxy-4-methylbenzamide (PubChem CID 63921974) has the molecular formula C13H17NO4S and a molecular weight of 283.35 g/mol. Its IUPAC name is N-(1,1-dioxothian-3-yl)-2-hydroxy-4-methylbenzamide.

Molecular Properties

Compound NameN-(1,1-dioxothian-3-yl)-2-hydroxy-4-methylbenzamide
PubChem CID63921974
Molecular FormulaC13H17NO4S
Molecular Weight283.35 g/mol
Exact Mass283.09
IUPAC NameN-(1,1-dioxothian-3-yl)-2-hydroxy-4-methylbenzamide
SMILESCc1ccc(C(=O)NC2CCCS(=O)(=O)C2)c(O)c1
InChIInChI=1S/C13H17NO4S/c1-9-4-5-11(12(15)7-9)13(16)14-10-3-2-6-19(17,18)8-10/h4-5,7,10,15H,2-3,6,8H2,1H3,(H,14,16)
InChIKeyPFYRVJCXCSKUJX-UHFFFAOYSA-N
XLogP1.01
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.35
LogP ≤ 51.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-cyclobutyl-2-hydroxy-4-methylbenzamide
CID 62416758
N-(1,1-dioxothian-3-yl)-2,5-dihydroxybenzamide
CID 107723081
4-amino-N-(1,1-dioxothian-3-yl)-2-methylbenzamide
CID 63924859
N-[(3S)-1,1-dioxothian-3-yl]-5-fluoro-2-methylbenzamide
CID 96547544
N-(1,1-dioxothian-3-yl)-2-hydroxy-5-iodobenzamide
CID 103710763
5-bromo-N-(1,1-dioxothian-3-yl)-2-methylbenzamide
CID 65309683
4-chloro-N-(1,1-dioxothiolan-3-yl)-2-hydroxybenzamide
CID 43176547
2-amino-N-(1,1-dioxothiolan-3-yl)-5-methylbenzamide
CID 62073959
4-amino-N-(1,1-dioxothian-3-yl)-2-fluorobenzamide
CID 63924658
2-hydroxy-4-methyl-N-(1-oxothian-4-yl)benzamide
CID 115944312
3-bromo-N-(1,1-dioxothian-3-yl)-5-methylbenzamide
CID 104852729
2,5-dibromo-N-(1,1-dioxothian-3-yl)benzamide
CID 114372378

Frequently Asked Questions

What is the IUPAC name of N-(1,1-dioxothian-3-yl)-2-hydroxy-4-methylbenzamide?
The IUPAC name of N-(1,1-dioxothian-3-yl)-2-hydroxy-4-methylbenzamide (CID 63921974) is N-(1,1-dioxothian-3-yl)-2-hydroxy-4-methylbenzamide.
What is the SMILES notation for N-(1,1-dioxothian-3-yl)-2-hydroxy-4-methylbenzamide?
The canonical SMILES for N-(1,1-dioxothian-3-yl)-2-hydroxy-4-methylbenzamide is Cc1ccc(C(=O)NC2CCCS(=O)(=O)C2)c(O)c1.
What is the InChIKey of N-(1,1-dioxothian-3-yl)-2-hydroxy-4-methylbenzamide?
The InChIKey is PFYRVJCXCSKUJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO4S/c1-9-4-5-11(12(15)7-9)13(16)14-10-3-2-6-19(17,18)8-10/h4-5,7,10,15H,2-3,6,8H2,1H3,(H,14,16).
What are the key properties of N-(1,1-dioxothian-3-yl)-2-hydroxy-4-methylbenzamide?
N-(1,1-dioxothian-3-yl)-2-hydroxy-4-methylbenzamide has a molecular weight of 283.35 g/mol, XLogP of 1.01, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,1-dioxothian-3-yl)-2-hydroxy-4-methylbenzamide is sourced from PubChem (CID 63921974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).