N-hydroxy-4-(4-methylphenyl)sulfanylthiane-4-carboxamide;molecular oxygen

C13H17NO4S2 — CID 91460282

IUPACN-hydroxy-4-(4-methylphenyl)sulfanylthiane-4-carboxamide;molecular oxygen
SMILESCc1ccc(SC2(C(=O)NO)CCSCC2)cc1.O=O
InChIInChI=1S/C13H17NO2S2.O2/c1-10-2-4-11(5-3-10)18-13(12(15)14-16)6-8-17-9-7-13;1-2/h2-5,16H,6-9H2,1H3,(H,14,15);
InChIKeyHIIKKQXBHPTNCH-UHFFFAOYSA-N
MW315.42 g/mol
LogP2.93
Rot. Bonds3

About N-hydroxy-4-(4-methylphenyl)sulfanylthiane-4-carboxamide;molecular oxygen

N-hydroxy-4-(4-methylphenyl)sulfanylthiane-4-carboxamide;molecular oxygen (PubChem CID 91460282) has the molecular formula C13H17NO4S2 and a molecular weight of 315.42 g/mol. Its IUPAC name is N-hydroxy-4-(4-methylphenyl)sulfanylthiane-4-carboxamide;molecular oxygen.

Molecular Properties

Compound NameN-hydroxy-4-(4-methylphenyl)sulfanylthiane-4-carboxamide;molecular oxygen
PubChem CID91460282
Molecular FormulaC13H17NO4S2
Molecular Weight315.42 g/mol
Exact Mass315.06
IUPAC NameN-hydroxy-4-(4-methylphenyl)sulfanylthiane-4-carboxamide;molecular oxygen
SMILESCc1ccc(SC2(C(=O)NO)CCSCC2)cc1.O=O
InChIInChI=1S/C13H17NO2S2.O2/c1-10-2-4-11(5-3-10)18-13(12(15)14-16)6-8-17-9-7-13;1-2/h2-5,16H,6-9H2,1H3,(H,14,15);
InChIKeyHIIKKQXBHPTNCH-UHFFFAOYSA-N
XLogP2.93
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.42
LogP ≤ 52.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-hydroxy-4-(4-methylphenyl)sulfanylthiane-4-carboxamide;molecular oxygen?
The IUPAC name of N-hydroxy-4-(4-methylphenyl)sulfanylthiane-4-carboxamide;molecular oxygen (CID 91460282) is N-hydroxy-4-(4-methylphenyl)sulfanylthiane-4-carboxamide;molecular oxygen.
What is the SMILES notation for N-hydroxy-4-(4-methylphenyl)sulfanylthiane-4-carboxamide;molecular oxygen?
The canonical SMILES for N-hydroxy-4-(4-methylphenyl)sulfanylthiane-4-carboxamide;molecular oxygen is Cc1ccc(SC2(C(=O)NO)CCSCC2)cc1.O=O.
What is the InChIKey of N-hydroxy-4-(4-methylphenyl)sulfanylthiane-4-carboxamide;molecular oxygen?
The InChIKey is HIIKKQXBHPTNCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO2S2.O2/c1-10-2-4-11(5-3-10)18-13(12(15)14-16)6-8-17-9-7-13;1-2/h2-5,16H,6-9H2,1H3,(H,14,15);.
What are the key properties of N-hydroxy-4-(4-methylphenyl)sulfanylthiane-4-carboxamide;molecular oxygen?
N-hydroxy-4-(4-methylphenyl)sulfanylthiane-4-carboxamide;molecular oxygen has a molecular weight of 315.42 g/mol, XLogP of 2.93, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-hydroxy-4-(4-methylphenyl)sulfanylthiane-4-carboxamide;molecular oxygen is sourced from PubChem (CID 91460282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).