ethyl 2-[[chloro-(4-methylphenyl)sulfanylmethylidene]amino]acetate

C12H14ClNO2S — CID 134891607

IUPACethyl 2-[[chloro-(4-methylphenyl)sulfanylmethylidene]amino]acetate
SMILESCCOC(=O)C/N=C(\Cl)Sc1ccc(C)cc1
InChIInChI=1S/C12H14ClNO2S/c1-3-16-11(15)8-14-12(13)17-10-6-4-9(2)5-7-10/h4-7H,3,8H2,1-2H3/b14-12+
InChIKeySOTAWYOJQNDXTG-WYMLVPIESA-N
MW271.77 g/mol
LogP3.25
Rot. Bonds4

About ethyl 2-[[chloro-(4-methylphenyl)sulfanylmethylidene]amino]acetate

ethyl 2-[[chloro-(4-methylphenyl)sulfanylmethylidene]amino]acetate (PubChem CID 134891607) has the molecular formula C12H14ClNO2S and a molecular weight of 271.77 g/mol. Its IUPAC name is ethyl 2-[[chloro-(4-methylphenyl)sulfanylmethylidene]amino]acetate.

Molecular Properties

Compound Nameethyl 2-[[chloro-(4-methylphenyl)sulfanylmethylidene]amino]acetate
PubChem CID134891607
Molecular FormulaC12H14ClNO2S
Molecular Weight271.77 g/mol
Exact Mass271.04
IUPAC Nameethyl 2-[[chloro-(4-methylphenyl)sulfanylmethylidene]amino]acetate
SMILESCCOC(=O)C/N=C(\Cl)Sc1ccc(C)cc1
InChIInChI=1S/C12H14ClNO2S/c1-3-16-11(15)8-14-12(13)17-10-6-4-9(2)5-7-10/h4-7H,3,8H2,1-2H3/b14-12+
InChIKeySOTAWYOJQNDXTG-WYMLVPIESA-N
XLogP3.25
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.77
LogP ≤ 53.25
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

Acetic acid, ((4-methylphenyl)thio)-, 2-(dimethylamino)ethyl ester, hydrochloride
CID 215582
Acetic acid, ((4-methylphenyl)thio)-, 2-(diethylamino)ethyl ester, hydrochloride
CID 215584
2-(4-Ethylphenyl)sulfanylcarbonyloxyethyl-trimethylazanium chloride
CID 10638188
Ethyl 2-[[methylsulfanyl(phenyl)methylidene]amino]acetate
CID 11806671
Ethyl 2-[[chloro(phenylsulfanyl)methylidene]amino]acetate
CID 15650990
p-Toluenesulfonylmethyl isocyanoacetate
CID 129861779
Ethyl 2-[[chloro-(2,4,6-trimethylphenyl)sulfanylmethylidene]amino]acetate
CID 134989435
2-(Dimethylamino)ethyl 2-(4-methylphenyl)sulfanylacetate
CID 215583
2-(Diethylamino)ethyl 2-(4-methylphenyl)sulfanylacetate
CID 215585
[2-(4-Ethyl-phenylsulfanylcarbonyloxy)-ethyl]-trimethyl-ammonium; chloride
CID 10638189
Ethyl 2-[[(4-fluorophenyl)sulfanyl-methoxymethylidene]amino]acetate
CID 177538107
2-(4-Methylphenyl)sulfanyl-4,5-dihydro-1,3-oxazole
CID 20781139

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[chloro-(4-methylphenyl)sulfanylmethylidene]amino]acetate?
The IUPAC name of ethyl 2-[[chloro-(4-methylphenyl)sulfanylmethylidene]amino]acetate (CID 134891607) is ethyl 2-[[chloro-(4-methylphenyl)sulfanylmethylidene]amino]acetate.
What is the SMILES notation for ethyl 2-[[chloro-(4-methylphenyl)sulfanylmethylidene]amino]acetate?
The canonical SMILES for ethyl 2-[[chloro-(4-methylphenyl)sulfanylmethylidene]amino]acetate is CCOC(=O)C/N=C(\Cl)Sc1ccc(C)cc1.
What is the InChIKey of ethyl 2-[[chloro-(4-methylphenyl)sulfanylmethylidene]amino]acetate?
The InChIKey is SOTAWYOJQNDXTG-WYMLVPIESA-N. The full InChI is InChI=1S/C12H14ClNO2S/c1-3-16-11(15)8-14-12(13)17-10-6-4-9(2)5-7-10/h4-7H,3,8H2,1-2H3/b14-12+.
What are the key properties of ethyl 2-[[chloro-(4-methylphenyl)sulfanylmethylidene]amino]acetate?
ethyl 2-[[chloro-(4-methylphenyl)sulfanylmethylidene]amino]acetate has a molecular weight of 271.77 g/mol, XLogP of 3.25, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[chloro-(4-methylphenyl)sulfanylmethylidene]amino]acetate is sourced from PubChem (CID 134891607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).