5-[(4-aminophenyl)sulfanylmethyl]oxolane-2-carbohydrazide

C12H17N3O2S — CID 63591696

IUPAC5-[(4-aminophenyl)sulfanylmethyl]oxolane-2-carbohydrazide
SMILESNNC(=O)C1CCC(CSc2ccc(N)cc2)O1
InChIInChI=1S/C12H17N3O2S/c13-8-1-4-10(5-2-8)18-7-9-3-6-11(17-9)12(16)15-14/h1-2,4-5,9,11H,3,6-7,13-14H2,(H,15,16)
InChIKeyRAYBANWHJBQVBF-UHFFFAOYSA-N
MW267.35 g/mol
LogP0.90
Rot. Bonds4

About 5-[(4-aminophenyl)sulfanylmethyl]oxolane-2-carbohydrazide

5-[(4-aminophenyl)sulfanylmethyl]oxolane-2-carbohydrazide (PubChem CID 63591696) has the molecular formula C12H17N3O2S and a molecular weight of 267.35 g/mol. Its IUPAC name is 5-[(4-aminophenyl)sulfanylmethyl]oxolane-2-carbohydrazide.

Molecular Properties

Compound Name5-[(4-aminophenyl)sulfanylmethyl]oxolane-2-carbohydrazide
PubChem CID63591696
Molecular FormulaC12H17N3O2S
Molecular Weight267.35 g/mol
Exact Mass267.10
IUPAC Name5-[(4-aminophenyl)sulfanylmethyl]oxolane-2-carbohydrazide
SMILESNNC(=O)C1CCC(CSc2ccc(N)cc2)O1
InChIInChI=1S/C12H17N3O2S/c13-8-1-4-10(5-2-8)18-7-9-3-6-11(17-9)12(16)15-14/h1-2,4-5,9,11H,3,6-7,13-14H2,(H,15,16)
InChIKeyRAYBANWHJBQVBF-UHFFFAOYSA-N
XLogP0.90
TPSA90.37 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.35
LogP ≤ 50.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyl_hydrazine', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

5-[(6-amino-3-pyridinyl)sulfanylmethyl]oxolane-2-carbohydrazide
CID 63589022
5-[(3,4-difluorophenyl)sulfanylmethyl]oxolane-2-carbohydrazide
CID 63582880
5-[(3-methylphenyl)sulfanylmethyl]oxolane-2-carbohydrazide
CID 63580547
5-(pyrazin-2-ylsulfanylmethyl)oxolane-2-carbohydrazide
CID 55212904
5-[(4-propan-2-ylphenyl)sulfanylmethyl]oxolane-2-carboxylic acid
CID 62300624
5-(tert-butylsulfanylmethyl)oxolane-2-carbohydrazide
CID 63581177
5-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanylmethyl]oxolane-2-carbohydrazide
CID 63581238
5-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]oxolane-2-carbohydrazide
CID 115383809
5-[(4-amino-2-methylphenyl)sulfanylmethyl]oxolane-2-carboxylic acid
CID 62298355
5-[(4-amino-2-chlorophenyl)sulfanylmethyl]oxolane-2-carboxylic acid
CID 62298354
5-[(2-methyl-5-propan-2-ylphenoxy)methyl]oxolane-2-carbohydrazide
CID 63568562
4-(oxolan-2-ylmethylsulfanyl)aniline
CID 43299447

Frequently Asked Questions

What is the IUPAC name of 5-[(4-aminophenyl)sulfanylmethyl]oxolane-2-carbohydrazide?
The IUPAC name of 5-[(4-aminophenyl)sulfanylmethyl]oxolane-2-carbohydrazide (CID 63591696) is 5-[(4-aminophenyl)sulfanylmethyl]oxolane-2-carbohydrazide.
What is the SMILES notation for 5-[(4-aminophenyl)sulfanylmethyl]oxolane-2-carbohydrazide?
The canonical SMILES for 5-[(4-aminophenyl)sulfanylmethyl]oxolane-2-carbohydrazide is NNC(=O)C1CCC(CSc2ccc(N)cc2)O1.
What is the InChIKey of 5-[(4-aminophenyl)sulfanylmethyl]oxolane-2-carbohydrazide?
The InChIKey is RAYBANWHJBQVBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O2S/c13-8-1-4-10(5-2-8)18-7-9-3-6-11(17-9)12(16)15-14/h1-2,4-5,9,11H,3,6-7,13-14H2,(H,15,16).
What are the key properties of 5-[(4-aminophenyl)sulfanylmethyl]oxolane-2-carbohydrazide?
5-[(4-aminophenyl)sulfanylmethyl]oxolane-2-carbohydrazide has a molecular weight of 267.35 g/mol, XLogP of 0.90, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-aminophenyl)sulfanylmethyl]oxolane-2-carbohydrazide is sourced from PubChem (CID 63591696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).