2-[(Z)-N-hydroxy-C-(4-methylbenzoyl)carbonimidoyl]sulfanylethyl-trimethylazanium chloride

C14H21ClN2O2S — CID 23275559

IUPAC2-[(Z)-N-hydroxy-C-(4-methylbenzoyl)carbonimidoyl]sulfanylethyl-trimethylazanium chloride
SMILESCc1ccc(C(=O)/C(=N/O)SCC[N+](C)(C)C)cc1.[Cl-]
InChIInChI=1S/C14H20N2O2S.ClH/c1-11-5-7-12(8-6-11)13(17)14(15-18)19-10-9-16(2,3)4;/h5-8H,9-10H2,1-4H3;1H
InChIKeyZEWXRPWATOQTAL-UHFFFAOYSA-N
MW316.85 g/mol
LogP-0.59
Rot. Bonds5

About 2-[(Z)-N-hydroxy-C-(4-methylbenzoyl)carbonimidoyl]sulfanylethyl-trimethylazanium chloride

2-[(Z)-N-hydroxy-C-(4-methylbenzoyl)carbonimidoyl]sulfanylethyl-trimethylazanium chloride (PubChem CID 23275559) has the molecular formula C14H21ClN2O2S and a molecular weight of 316.85 g/mol. Its IUPAC name is 2-[(Z)-N-hydroxy-C-(4-methylbenzoyl)carbonimidoyl]sulfanylethyl-trimethylazanium chloride.

Molecular Properties

Compound Name2-[(Z)-N-hydroxy-C-(4-methylbenzoyl)carbonimidoyl]sulfanylethyl-trimethylazanium chloride
PubChem CID23275559
Molecular FormulaC14H21ClN2O2S
Molecular Weight316.85 g/mol
Exact Mass316.10
IUPAC Name2-[(Z)-N-hydroxy-C-(4-methylbenzoyl)carbonimidoyl]sulfanylethyl-trimethylazanium chloride
SMILESCc1ccc(C(=O)/C(=N/O)SCC[N+](C)(C)C)cc1.[Cl-]
InChIInChI=1S/C14H20N2O2S.ClH/c1-11-5-7-12(8-6-11)13(17)14(15-18)19-10-9-16(2,3)4;/h5-8H,9-10H2,1-4H3;1H
InChIKeyZEWXRPWATOQTAL-UHFFFAOYSA-N
XLogP-0.59
TPSA49.66 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.85
LogP ≤ 5-0.59
H-Bond Donors ≤ 51
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': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(Z)-N-hydroxy-C-(4-methylbenzoyl)carbonimidoyl]sulfanylethyl-trimethylazanium chloride?
The IUPAC name of 2-[(Z)-N-hydroxy-C-(4-methylbenzoyl)carbonimidoyl]sulfanylethyl-trimethylazanium chloride (CID 23275559) is 2-[(Z)-N-hydroxy-C-(4-methylbenzoyl)carbonimidoyl]sulfanylethyl-trimethylazanium chloride.
What is the SMILES notation for 2-[(Z)-N-hydroxy-C-(4-methylbenzoyl)carbonimidoyl]sulfanylethyl-trimethylazanium chloride?
The canonical SMILES for 2-[(Z)-N-hydroxy-C-(4-methylbenzoyl)carbonimidoyl]sulfanylethyl-trimethylazanium chloride is Cc1ccc(C(=O)/C(=N/O)SCC[N+](C)(C)C)cc1.[Cl-].
What is the InChIKey of 2-[(Z)-N-hydroxy-C-(4-methylbenzoyl)carbonimidoyl]sulfanylethyl-trimethylazanium chloride?
The InChIKey is ZEWXRPWATOQTAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O2S.ClH/c1-11-5-7-12(8-6-11)13(17)14(15-18)19-10-9-16(2,3)4;/h5-8H,9-10H2,1-4H3;1H.
What are the key properties of 2-[(Z)-N-hydroxy-C-(4-methylbenzoyl)carbonimidoyl]sulfanylethyl-trimethylazanium chloride?
2-[(Z)-N-hydroxy-C-(4-methylbenzoyl)carbonimidoyl]sulfanylethyl-trimethylazanium chloride has a molecular weight of 316.85 g/mol, XLogP of -0.59, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(Z)-N-hydroxy-C-(4-methylbenzoyl)carbonimidoyl]sulfanylethyl-trimethylazanium chloride is sourced from PubChem (CID 23275559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).