2-[2-(oxan-4-ylsulfanylmethyl)phenyl]acetohydrazide

C14H20N2O2S — CID 115465738

IUPAC2-[2-(oxan-4-ylsulfanylmethyl)phenyl]acetohydrazide
SMILESNNC(=O)Cc1ccccc1CSC1CCOCC1
InChIInChI=1S/C14H20N2O2S/c15-16-14(17)9-11-3-1-2-4-12(11)10-19-13-5-7-18-8-6-13/h1-4,13H,5-10,15H2,(H,16,17)
InChIKeyITHBIPOBWJTKHH-UHFFFAOYSA-N
MW280.39 g/mol
LogP1.63
Rot. Bonds5

About 2-[2-(oxan-4-ylsulfanylmethyl)phenyl]acetohydrazide

2-[2-(oxan-4-ylsulfanylmethyl)phenyl]acetohydrazide (PubChem CID 115465738) has the molecular formula C14H20N2O2S and a molecular weight of 280.39 g/mol. Its IUPAC name is 2-[2-(oxan-4-ylsulfanylmethyl)phenyl]acetohydrazide.

Molecular Properties

Compound Name2-[2-(oxan-4-ylsulfanylmethyl)phenyl]acetohydrazide
PubChem CID115465738
Molecular FormulaC14H20N2O2S
Molecular Weight280.39 g/mol
Exact Mass280.12
IUPAC Name2-[2-(oxan-4-ylsulfanylmethyl)phenyl]acetohydrazide
SMILESNNC(=O)Cc1ccccc1CSC1CCOCC1
InChIInChI=1S/C14H20N2O2S/c15-16-14(17)9-11-3-1-2-4-12(11)10-19-13-5-7-18-8-6-13/h1-4,13H,5-10,15H2,(H,16,17)
InChIKeyITHBIPOBWJTKHH-UHFFFAOYSA-N
XLogP1.63
TPSA64.35 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.39
LogP ≤ 51.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[2-(cyclopentylsulfanylmethyl)phenyl]acetohydrazide
CID 115465739
3-(oxan-4-ylsulfanylmethyl)thiophene-2-carbohydrazide
CID 63639069
4-benzylsulfanyloxane
CID 53484657
N-[2-(oxan-4-ylsulfanyl)ethyl]-3-phenylsulfanylpropanamide
CID 86265193
2-[2-(8-oxa-3-azabicyclo[3.2.1]octan-3-ylmethyl)phenyl]acetohydrazide
CID 115465539
3-(2-methylphenyl)-N-[3-(oxan-4-ylsulfanylmethyl)phenyl]propanamide
CID 86961556
1,5-bis[2-(cyclobutylsulfanylmethyl)phenyl]pentan-3-one
CID 73011539
N-[3-(oxan-4-ylsulfanylmethyl)phenyl]-2-[3-(trifluoromethyl)phenyl]acetamide
CID 86961784
2-[2-[(4-methyl-1,3-oxazol-2-yl)sulfanylmethyl]phenyl]acetohydrazide
CID 106926255
2-[2-[[cyclopropylmethyl(methyl)amino]methyl]phenyl]acetohydrazide
CID 115465383
2-(ethylamino)-3-(oxan-4-ylsulfanyl)-2-phenylpropanamide
CID 62991235
2-amino-N-[3-(oxan-4-ylsulfanylmethyl)phenyl]benzamide
CID 119945597

Frequently Asked Questions

What is the IUPAC name of 2-[2-(oxan-4-ylsulfanylmethyl)phenyl]acetohydrazide?
The IUPAC name of 2-[2-(oxan-4-ylsulfanylmethyl)phenyl]acetohydrazide (CID 115465738) is 2-[2-(oxan-4-ylsulfanylmethyl)phenyl]acetohydrazide.
What is the SMILES notation for 2-[2-(oxan-4-ylsulfanylmethyl)phenyl]acetohydrazide?
The canonical SMILES for 2-[2-(oxan-4-ylsulfanylmethyl)phenyl]acetohydrazide is NNC(=O)Cc1ccccc1CSC1CCOCC1.
What is the InChIKey of 2-[2-(oxan-4-ylsulfanylmethyl)phenyl]acetohydrazide?
The InChIKey is ITHBIPOBWJTKHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O2S/c15-16-14(17)9-11-3-1-2-4-12(11)10-19-13-5-7-18-8-6-13/h1-4,13H,5-10,15H2,(H,16,17).
What are the key properties of 2-[2-(oxan-4-ylsulfanylmethyl)phenyl]acetohydrazide?
2-[2-(oxan-4-ylsulfanylmethyl)phenyl]acetohydrazide has a molecular weight of 280.39 g/mol, XLogP of 1.63, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(oxan-4-ylsulfanylmethyl)phenyl]acetohydrazide is sourced from PubChem (CID 115465738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).