ethyl 2-[[chloro-(2,4,6-trimethylphenyl)sulfanylmethylidene]amino]acetate

C14H18ClNO2S — CID 134989435

IUPACethyl 2-[[chloro-(2,4,6-trimethylphenyl)sulfanylmethylidene]amino]acetate
SMILESCCOC(=O)C/N=C(\Cl)Sc1c(C)cc(C)cc1C
InChIInChI=1S/C14H18ClNO2S/c1-5-18-12(17)8-16-14(15)19-13-10(3)6-9(2)7-11(13)4/h6-7H,5,8H2,1-4H3/b16-14+
InChIKeyOJYYMECKUJLJFC-JQIJEIRASA-N
MW299.82 g/mol
LogP3.86
Rot. Bonds4

About ethyl 2-[[chloro-(2,4,6-trimethylphenyl)sulfanylmethylidene]amino]acetate

ethyl 2-[[chloro-(2,4,6-trimethylphenyl)sulfanylmethylidene]amino]acetate (PubChem CID 134989435) has the molecular formula C14H18ClNO2S and a molecular weight of 299.82 g/mol. Its IUPAC name is ethyl 2-[[chloro-(2,4,6-trimethylphenyl)sulfanylmethylidene]amino]acetate.

Molecular Properties

Compound Nameethyl 2-[[chloro-(2,4,6-trimethylphenyl)sulfanylmethylidene]amino]acetate
PubChem CID134989435
Molecular FormulaC14H18ClNO2S
Molecular Weight299.82 g/mol
Exact Mass299.07
IUPAC Nameethyl 2-[[chloro-(2,4,6-trimethylphenyl)sulfanylmethylidene]amino]acetate
SMILESCCOC(=O)C/N=C(\Cl)Sc1c(C)cc(C)cc1C
InChIInChI=1S/C14H18ClNO2S/c1-5-18-12(17)8-16-14(15)19-13-10(3)6-9(2)7-11(13)4/h6-7H,5,8H2,1-4H3/b16-14+
InChIKeyOJYYMECKUJLJFC-JQIJEIRASA-N
XLogP3.86
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.82
LogP ≤ 53.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

Ethyl 2-[[chloro-(4-methylphenyl)sulfanylmethylidene]amino]acetate
CID 134891607

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[chloro-(2,4,6-trimethylphenyl)sulfanylmethylidene]amino]acetate?
The IUPAC name of ethyl 2-[[chloro-(2,4,6-trimethylphenyl)sulfanylmethylidene]amino]acetate (CID 134989435) is ethyl 2-[[chloro-(2,4,6-trimethylphenyl)sulfanylmethylidene]amino]acetate.
What is the SMILES notation for ethyl 2-[[chloro-(2,4,6-trimethylphenyl)sulfanylmethylidene]amino]acetate?
The canonical SMILES for ethyl 2-[[chloro-(2,4,6-trimethylphenyl)sulfanylmethylidene]amino]acetate is CCOC(=O)C/N=C(\Cl)Sc1c(C)cc(C)cc1C.
What is the InChIKey of ethyl 2-[[chloro-(2,4,6-trimethylphenyl)sulfanylmethylidene]amino]acetate?
The InChIKey is OJYYMECKUJLJFC-JQIJEIRASA-N. The full InChI is InChI=1S/C14H18ClNO2S/c1-5-18-12(17)8-16-14(15)19-13-10(3)6-9(2)7-11(13)4/h6-7H,5,8H2,1-4H3/b16-14+.
What are the key properties of ethyl 2-[[chloro-(2,4,6-trimethylphenyl)sulfanylmethylidene]amino]acetate?
ethyl 2-[[chloro-(2,4,6-trimethylphenyl)sulfanylmethylidene]amino]acetate has a molecular weight of 299.82 g/mol, XLogP of 3.86, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[chloro-(2,4,6-trimethylphenyl)sulfanylmethylidene]amino]acetate is sourced from PubChem (CID 134989435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).