ethyl 2-[[chloro(phenylsulfanyl)methylidene]amino]acetate

C11H12ClNO2S — CID 15650990

IUPACethyl 2-[[chloro(phenylsulfanyl)methylidene]amino]acetate
SMILESCCOC(=O)C/N=C(\Cl)Sc1ccccc1
InChIInChI=1S/C11H12ClNO2S/c1-2-15-10(14)8-13-11(12)16-9-6-4-3-5-7-9/h3-7H,2,8H2,1H3/b13-11+
InChIKeyZKXOTYUHYFQPRV-ACCUITESSA-N
MW257.74 g/mol
LogP2.94
Rot. Bonds4

About ethyl 2-[[chloro(phenylsulfanyl)methylidene]amino]acetate

ethyl 2-[[chloro(phenylsulfanyl)methylidene]amino]acetate (PubChem CID 15650990) has the molecular formula C11H12ClNO2S and a molecular weight of 257.74 g/mol. Its IUPAC name is ethyl 2-[[chloro(phenylsulfanyl)methylidene]amino]acetate.

Molecular Properties

Compound Nameethyl 2-[[chloro(phenylsulfanyl)methylidene]amino]acetate
PubChem CID15650990
Molecular FormulaC11H12ClNO2S
Molecular Weight257.74 g/mol
Exact Mass257.03
IUPAC Nameethyl 2-[[chloro(phenylsulfanyl)methylidene]amino]acetate
SMILESCCOC(=O)C/N=C(\Cl)Sc1ccccc1
InChIInChI=1S/C11H12ClNO2S/c1-2-15-10(14)8-13-11(12)16-9-6-4-3-5-7-9/h3-7H,2,8H2,1H3/b13-11+
InChIKeyZKXOTYUHYFQPRV-ACCUITESSA-N
XLogP2.94
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.74
LogP ≤ 52.94
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

2-(Dimethylamino)ethyl (phenylsulfanyl)acetate--hydrogen chloride (1/1)
CID 215570
Acetic acid, (phenylthio)-, 2-(diethylamino)ethyl ester, hydrochloride
CID 215572
Trimethyl(2-phenylsulfanylcarbonyloxyethyl)azanium chloride
CID 10683827
2-(Dimethylamino)ethyl 2-phenylsulfanylacetate
CID 215571
Ethyl 2-[[chloro-(4-methylphenyl)sulfanylmethylidene]amino]acetate
CID 134891607
Ethyl 2-[[chloro-(4-chlorophenyl)sulfanylmethylidene]amino]acetate
CID 134989485
Trimethyl-(2-phenylsulfanylcarbonyloxy-ethyl)-ammonium; chloride
CID 10683828
Ethyl 2-[[(4-fluorophenyl)sulfanyl-methoxymethylidene]amino]acetate
CID 177538107
[(1,3-Benzodithiol-2-ylidene)amino]acetic acid, ethyl ester
CID 12494980
2-Phenylsulfanyl-4,5-dihydro-1,3-oxazole
CID 19356306
3-Phenylsulfanylpropyl 2-aminoacetate
CID 53863772
Ethyl 2-methylimino-2-phenylsulfanylacetate
CID 123622824

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[chloro(phenylsulfanyl)methylidene]amino]acetate?
The IUPAC name of ethyl 2-[[chloro(phenylsulfanyl)methylidene]amino]acetate (CID 15650990) is ethyl 2-[[chloro(phenylsulfanyl)methylidene]amino]acetate.
What is the SMILES notation for ethyl 2-[[chloro(phenylsulfanyl)methylidene]amino]acetate?
The canonical SMILES for ethyl 2-[[chloro(phenylsulfanyl)methylidene]amino]acetate is CCOC(=O)C/N=C(\Cl)Sc1ccccc1.
What is the InChIKey of ethyl 2-[[chloro(phenylsulfanyl)methylidene]amino]acetate?
The InChIKey is ZKXOTYUHYFQPRV-ACCUITESSA-N. The full InChI is InChI=1S/C11H12ClNO2S/c1-2-15-10(14)8-13-11(12)16-9-6-4-3-5-7-9/h3-7H,2,8H2,1H3/b13-11+.
What are the key properties of ethyl 2-[[chloro(phenylsulfanyl)methylidene]amino]acetate?
ethyl 2-[[chloro(phenylsulfanyl)methylidene]amino]acetate has a molecular weight of 257.74 g/mol, XLogP of 2.94, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[chloro(phenylsulfanyl)methylidene]amino]acetate is sourced from PubChem (CID 15650990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).