2-butylsulfanylpropanehydrazide

C7H16N2OS — CID 61067374

IUPAC2-butylsulfanylpropanehydrazide
SMILESCCCCSC(C)C(=O)NN
InChIInChI=1S/C7H16N2OS/c1-3-4-5-11-6(2)7(10)9-8/h6H,3-5,8H2,1-2H3,(H,9,10)
InChIKeyXZHWFTHJKKMOGT-UHFFFAOYSA-N
MW176.29 g/mol
LogP0.90
Rot. Bonds5

About 2-butylsulfanylpropanehydrazide

2-butylsulfanylpropanehydrazide (PubChem CID 61067374) has the molecular formula C7H16N2OS and a molecular weight of 176.29 g/mol. Its IUPAC name is 2-butylsulfanylpropanehydrazide.

Molecular Properties

Compound Name2-butylsulfanylpropanehydrazide
PubChem CID61067374
Molecular FormulaC7H16N2OS
Molecular Weight176.29 g/mol
Exact Mass176.10
IUPAC Name2-butylsulfanylpropanehydrazide
SMILESCCCCSC(C)C(=O)NN
InChIInChI=1S/C7H16N2OS/c1-3-4-5-11-6(2)7(10)9-8/h6H,3-5,8H2,1-2H3,(H,9,10)
InChIKeyXZHWFTHJKKMOGT-UHFFFAOYSA-N
XLogP0.90
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.29
LogP ≤ 50.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyl_hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', '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 2-butylsulfanylpropanehydrazide?
The IUPAC name of 2-butylsulfanylpropanehydrazide (CID 61067374) is 2-butylsulfanylpropanehydrazide.
What is the SMILES notation for 2-butylsulfanylpropanehydrazide?
The canonical SMILES for 2-butylsulfanylpropanehydrazide is CCCCSC(C)C(=O)NN.
What is the InChIKey of 2-butylsulfanylpropanehydrazide?
The InChIKey is XZHWFTHJKKMOGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H16N2OS/c1-3-4-5-11-6(2)7(10)9-8/h6H,3-5,8H2,1-2H3,(H,9,10).
What are the key properties of 2-butylsulfanylpropanehydrazide?
2-butylsulfanylpropanehydrazide has a molecular weight of 176.29 g/mol, XLogP of 0.90, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butylsulfanylpropanehydrazide is sourced from PubChem (CID 61067374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).