[(E)-9H-thioxanthen-2-ylmethylideneamino] acetate

C16H13NO2S — CID 143673093

IUPAC[(E)-9H-thioxanthen-2-ylmethylideneamino] acetate
SMILESCC(=O)O/N=C/c1ccc2c(c1)Cc1ccccc1S2
InChIInChI=1S/C16H13NO2S/c1-11(18)19-17-10-12-6-7-16-14(8-12)9-13-4-2-3-5-15(13)20-16/h2-8,10H,9H2,1H3/b17-10+
InChIKeyPFDMIOHHJBTCPF-LICLKQGHSA-N
MW283.35 g/mol
LogP3.64
Rot. Bonds2

About [(E)-9H-thioxanthen-2-ylmethylideneamino] acetate

[(E)-9H-thioxanthen-2-ylmethylideneamino] acetate (PubChem CID 143673093) has the molecular formula C16H13NO2S and a molecular weight of 283.35 g/mol. Its IUPAC name is [(E)-9H-thioxanthen-2-ylmethylideneamino] acetate.

Molecular Properties

Compound Name[(E)-9H-thioxanthen-2-ylmethylideneamino] acetate
PubChem CID143673093
Molecular FormulaC16H13NO2S
Molecular Weight283.35 g/mol
Exact Mass283.07
IUPAC Name[(E)-9H-thioxanthen-2-ylmethylideneamino] acetate
SMILESCC(=O)O/N=C/c1ccc2c(c1)Cc1ccccc1S2
InChIInChI=1S/C16H13NO2S/c1-11(18)19-17-10-12-6-7-16-14(8-12)9-13-4-2-3-5-15(13)20-16/h2-8,10H,9H2,1H3/b17-10+
InChIKeyPFDMIOHHJBTCPF-LICLKQGHSA-N
XLogP3.64
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.35
LogP ≤ 53.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_2', '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 [(E)-9H-thioxanthen-2-ylmethylideneamino] acetate?
The IUPAC name of [(E)-9H-thioxanthen-2-ylmethylideneamino] acetate (CID 143673093) is [(E)-9H-thioxanthen-2-ylmethylideneamino] acetate.
What is the SMILES notation for [(E)-9H-thioxanthen-2-ylmethylideneamino] acetate?
The canonical SMILES for [(E)-9H-thioxanthen-2-ylmethylideneamino] acetate is CC(=O)O/N=C/c1ccc2c(c1)Cc1ccccc1S2.
What is the InChIKey of [(E)-9H-thioxanthen-2-ylmethylideneamino] acetate?
The InChIKey is PFDMIOHHJBTCPF-LICLKQGHSA-N. The full InChI is InChI=1S/C16H13NO2S/c1-11(18)19-17-10-12-6-7-16-14(8-12)9-13-4-2-3-5-15(13)20-16/h2-8,10H,9H2,1H3/b17-10+.
What are the key properties of [(E)-9H-thioxanthen-2-ylmethylideneamino] acetate?
[(E)-9H-thioxanthen-2-ylmethylideneamino] acetate has a molecular weight of 283.35 g/mol, XLogP of 3.64, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-9H-thioxanthen-2-ylmethylideneamino] acetate is sourced from PubChem (CID 143673093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).