2-[(E)-[(4-chlorophenyl)hydrazinylidene]methyl]sulfanylacetic acid

C9H9ClN2O2S — CID 13169844

IUPAC2-[(E)-[(4-chlorophenyl)hydrazinylidene]methyl]sulfanylacetic acid
SMILESO=C(O)CS/C=N/Nc1ccc(Cl)cc1
InChIInChI=1S/C9H9ClN2O2S/c10-7-1-3-8(4-2-7)12-11-6-15-5-9(13)14/h1-4,6,12H,5H2,(H,13,14)/b11-6+
InChIKeyAGTFLIRITIEEPR-IZZDOVSWSA-N
MW244.70 g/mol
LogP2.51
Rot. Bonds5

About 2-[(E)-[(4-chlorophenyl)hydrazinylidene]methyl]sulfanylacetic acid

2-[(E)-[(4-chlorophenyl)hydrazinylidene]methyl]sulfanylacetic acid (PubChem CID 13169844) has the molecular formula C9H9ClN2O2S and a molecular weight of 244.70 g/mol. Its IUPAC name is 2-[(E)-[(4-chlorophenyl)hydrazinylidene]methyl]sulfanylacetic acid.

Molecular Properties

Compound Name2-[(E)-[(4-chlorophenyl)hydrazinylidene]methyl]sulfanylacetic acid
PubChem CID13169844
Molecular FormulaC9H9ClN2O2S
Molecular Weight244.70 g/mol
Exact Mass244.01
IUPAC Name2-[(E)-[(4-chlorophenyl)hydrazinylidene]methyl]sulfanylacetic acid
SMILESO=C(O)CS/C=N/Nc1ccc(Cl)cc1
InChIInChI=1S/C9H9ClN2O2S/c10-7-1-3-8(4-2-7)12-11-6-15-5-9(13)14/h1-4,6,12H,5H2,(H,13,14)/b11-6+
InChIKeyAGTFLIRITIEEPR-IZZDOVSWSA-N
XLogP2.51
TPSA61.69 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.70
LogP ≤ 52.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-[[(4-ethenylphenyl)hydrazinylidene]methylsulfanyl]acetic acid
CID 71391832
methyl 2-[[(4-methylphenyl)hydrazinylidene]methylsulfanyl]acetate
CID 71411757
N'-(4-chloroanilino)-N-oxomethanimidamide
CID 177383654
1-[(E)-[(4-chlorophenyl)hydrazinylidene]methyl]-3-phenylurea
CID 137156637
(6Z)-6-[(4-chlorophenyl)hydrazinylidene]heptanoic acid
CID 134858389
4-chloro-N-[(Z)-(4-chlorophenyl)methylideneamino]aniline
CID 5463108
N-(4-chlorophenyl)-3-hydroxyiminopropanamide
CID 2764778
3-[(4-chlorophenyl)hydrazinylidene]butan-2-one
CID 4562553
ethyl (1Z)-N-(4-chloroanilino)-2-oxopropanimidothioate
CID 51413538
4-chloro-N-[(E)-2-pyridin-1-ium-1-ylethylideneamino]aniline
CID 14922129
2-[[2-(4-chlorophenyl)sulfanylacetyl]amino]acetic acid
CID 676713
(1Z)-2-(4-chloroanilino)-N-(4-chlorophenyl)-2-oxoethanehydrazonoyl chloride
CID 15626985

Frequently Asked Questions

What is the IUPAC name of 2-[(E)-[(4-chlorophenyl)hydrazinylidene]methyl]sulfanylacetic acid?
The IUPAC name of 2-[(E)-[(4-chlorophenyl)hydrazinylidene]methyl]sulfanylacetic acid (CID 13169844) is 2-[(E)-[(4-chlorophenyl)hydrazinylidene]methyl]sulfanylacetic acid.
What is the SMILES notation for 2-[(E)-[(4-chlorophenyl)hydrazinylidene]methyl]sulfanylacetic acid?
The canonical SMILES for 2-[(E)-[(4-chlorophenyl)hydrazinylidene]methyl]sulfanylacetic acid is O=C(O)CS/C=N/Nc1ccc(Cl)cc1.
What is the InChIKey of 2-[(E)-[(4-chlorophenyl)hydrazinylidene]methyl]sulfanylacetic acid?
The InChIKey is AGTFLIRITIEEPR-IZZDOVSWSA-N. The full InChI is InChI=1S/C9H9ClN2O2S/c10-7-1-3-8(4-2-7)12-11-6-15-5-9(13)14/h1-4,6,12H,5H2,(H,13,14)/b11-6+.
What are the key properties of 2-[(E)-[(4-chlorophenyl)hydrazinylidene]methyl]sulfanylacetic acid?
2-[(E)-[(4-chlorophenyl)hydrazinylidene]methyl]sulfanylacetic acid has a molecular weight of 244.70 g/mol, XLogP of 2.51, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-[(4-chlorophenyl)hydrazinylidene]methyl]sulfanylacetic acid is sourced from PubChem (CID 13169844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).