N'-tert-butylsulfinyl-N-[(3E)-4-chloro-2-methylidenehexa-3,5-dienyl]acetohydrazide

C13H21ClN2O2S — CID 170016760

IUPACN'-tert-butylsulfinyl-N-[(3E)-4-chloro-2-methylidenehexa-3,5-dienyl]acetohydrazide
SMILESC=C/C(Cl)=C\C(=C)CN(NS(=O)C(C)(C)C)C(C)=O
InChIInChI=1S/C13H21ClN2O2S/c1-7-12(14)8-10(2)9-16(11(3)17)15-19(18)13(4,5)6/h7-8,15H,1-2,9H2,3-6H3/b12-8+
InChIKeyGYHAQYLKTKNPPX-XYOKQWHBSA-N
MW304.84 g/mol
LogP2.67
Rot. Bonds6

About N'-tert-butylsulfinyl-N-[(3E)-4-chloro-2-methylidenehexa-3,5-dienyl]acetohydrazide

N'-tert-butylsulfinyl-N-[(3E)-4-chloro-2-methylidenehexa-3,5-dienyl]acetohydrazide (PubChem CID 170016760) has the molecular formula C13H21ClN2O2S and a molecular weight of 304.84 g/mol. Its IUPAC name is N'-tert-butylsulfinyl-N-[(3E)-4-chloro-2-methylidenehexa-3,5-dienyl]acetohydrazide.

Molecular Properties

Compound NameN'-tert-butylsulfinyl-N-[(3E)-4-chloro-2-methylidenehexa-3,5-dienyl]acetohydrazide
PubChem CID170016760
Molecular FormulaC13H21ClN2O2S
Molecular Weight304.84 g/mol
Exact Mass304.10
IUPAC NameN'-tert-butylsulfinyl-N-[(3E)-4-chloro-2-methylidenehexa-3,5-dienyl]acetohydrazide
SMILESC=C/C(Cl)=C\C(=C)CN(NS(=O)C(C)(C)C)C(C)=O
InChIInChI=1S/C13H21ClN2O2S/c1-7-12(14)8-10(2)9-16(11(3)17)15-19(18)13(4,5)6/h7-8,15H,1-2,9H2,3-6H3/b12-8+
InChIKeyGYHAQYLKTKNPPX-XYOKQWHBSA-N
XLogP2.67
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.84
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N'-tert-butylsulfinyl-N-[(3E)-4-chloro-2-methylidenehexa-3,5-dienyl]acetohydrazide?
The IUPAC name of N'-tert-butylsulfinyl-N-[(3E)-4-chloro-2-methylidenehexa-3,5-dienyl]acetohydrazide (CID 170016760) is N'-tert-butylsulfinyl-N-[(3E)-4-chloro-2-methylidenehexa-3,5-dienyl]acetohydrazide.
What is the SMILES notation for N'-tert-butylsulfinyl-N-[(3E)-4-chloro-2-methylidenehexa-3,5-dienyl]acetohydrazide?
The canonical SMILES for N'-tert-butylsulfinyl-N-[(3E)-4-chloro-2-methylidenehexa-3,5-dienyl]acetohydrazide is C=C/C(Cl)=C\C(=C)CN(NS(=O)C(C)(C)C)C(C)=O.
What is the InChIKey of N'-tert-butylsulfinyl-N-[(3E)-4-chloro-2-methylidenehexa-3,5-dienyl]acetohydrazide?
The InChIKey is GYHAQYLKTKNPPX-XYOKQWHBSA-N. The full InChI is InChI=1S/C13H21ClN2O2S/c1-7-12(14)8-10(2)9-16(11(3)17)15-19(18)13(4,5)6/h7-8,15H,1-2,9H2,3-6H3/b12-8+.
What are the key properties of N'-tert-butylsulfinyl-N-[(3E)-4-chloro-2-methylidenehexa-3,5-dienyl]acetohydrazide?
N'-tert-butylsulfinyl-N-[(3E)-4-chloro-2-methylidenehexa-3,5-dienyl]acetohydrazide has a molecular weight of 304.84 g/mol, XLogP of 2.67, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N'-tert-butylsulfinyl-N-[(3E)-4-chloro-2-methylidenehexa-3,5-dienyl]acetohydrazide is sourced from PubChem (CID 170016760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).