N-(4-hydroxy-2-methylphenyl)-1,1-dioxothiane-2-carboxamide

C13H17NO4S — CID 104520074

IUPACN-(4-hydroxy-2-methylphenyl)-1,1-dioxothiane-2-carboxamide
SMILESCc1cc(O)ccc1NC(=O)C1CCCCS1(=O)=O
InChIInChI=1S/C13H17NO4S/c1-9-8-10(15)5-6-11(9)14-13(16)12-4-2-3-7-19(12,17)18/h5-6,8,12,15H,2-4,7H2,1H3,(H,14,16)
InChIKeySFHOBNHFRQEXFI-UHFFFAOYSA-N
MW283.35 g/mol
LogP1.61
Rot. Bonds2

About N-(4-hydroxy-2-methylphenyl)-1,1-dioxothiane-2-carboxamide

N-(4-hydroxy-2-methylphenyl)-1,1-dioxothiane-2-carboxamide (PubChem CID 104520074) has the molecular formula C13H17NO4S and a molecular weight of 283.35 g/mol. Its IUPAC name is N-(4-hydroxy-2-methylphenyl)-1,1-dioxothiane-2-carboxamide.

Molecular Properties

Compound NameN-(4-hydroxy-2-methylphenyl)-1,1-dioxothiane-2-carboxamide
PubChem CID104520074
Molecular FormulaC13H17NO4S
Molecular Weight283.35 g/mol
Exact Mass283.09
IUPAC NameN-(4-hydroxy-2-methylphenyl)-1,1-dioxothiane-2-carboxamide
SMILESCc1cc(O)ccc1NC(=O)C1CCCCS1(=O)=O
InChIInChI=1S/C13H17NO4S/c1-9-8-10(15)5-6-11(9)14-13(16)12-4-2-3-7-19(12,17)18/h5-6,8,12,15H,2-4,7H2,1H3,(H,14,16)
InChIKeySFHOBNHFRQEXFI-UHFFFAOYSA-N
XLogP1.61
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 ≤ 51.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-(3-hydroxy-4-methylphenyl)-1,1-dioxothiane-2-carboxamide
CID 104520078
N-[5-(aminomethyl)-2-methylphenyl]-1,1-dioxothiane-2-carboxamide
CID 104517158
N-(4-fluoro-2-iodophenyl)-1,1-dioxothiane-2-carboxamide
CID 104519526
N-(2-hydroxy-4-nitrophenyl)-1,1-dioxothiane-2-carboxamide
CID 107745484
3-bromo-4-[(1,1-dioxothiane-2-carbonyl)amino]benzoic acid
CID 104517641
N-(4-bromophenyl)-1,1-dioxothiane-2-carboxamide
CID 113422098
N-(4-aminophenyl)-1,1-dioxothiane-2-carboxamide
CID 113421791
N-(4-hydroxy-2-methylphenyl)tricyclo[3.2.1.02,4]octane-3-carboxamide
CID 103820530
N-(5-bromo-4-methyl-2-pyridinyl)-1,1-dioxothiane-2-carboxamide
CID 113422106
N-(2-cyanophenyl)-1,1-dioxothiane-2-carboxamide
CID 104519233
N-(5-amino-2,4-difluorophenyl)-1,1-dioxothiane-2-carboxamide
CID 104517283
N-(3-chloro-4-hydroxyphenyl)-1,1-dioxothiane-2-carboxamide
CID 104520082

Frequently Asked Questions

What is the IUPAC name of N-(4-hydroxy-2-methylphenyl)-1,1-dioxothiane-2-carboxamide?
The IUPAC name of N-(4-hydroxy-2-methylphenyl)-1,1-dioxothiane-2-carboxamide (CID 104520074) is N-(4-hydroxy-2-methylphenyl)-1,1-dioxothiane-2-carboxamide.
What is the SMILES notation for N-(4-hydroxy-2-methylphenyl)-1,1-dioxothiane-2-carboxamide?
The canonical SMILES for N-(4-hydroxy-2-methylphenyl)-1,1-dioxothiane-2-carboxamide is Cc1cc(O)ccc1NC(=O)C1CCCCS1(=O)=O.
What is the InChIKey of N-(4-hydroxy-2-methylphenyl)-1,1-dioxothiane-2-carboxamide?
The InChIKey is SFHOBNHFRQEXFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO4S/c1-9-8-10(15)5-6-11(9)14-13(16)12-4-2-3-7-19(12,17)18/h5-6,8,12,15H,2-4,7H2,1H3,(H,14,16).
What are the key properties of N-(4-hydroxy-2-methylphenyl)-1,1-dioxothiane-2-carboxamide?
N-(4-hydroxy-2-methylphenyl)-1,1-dioxothiane-2-carboxamide has a molecular weight of 283.35 g/mol, XLogP of 1.61, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-hydroxy-2-methylphenyl)-1,1-dioxothiane-2-carboxamide is sourced from PubChem (CID 104520074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).