ethyl 2-[(4-chlorophenyl)sulfanylcarbonylamino]acetate

C11H12ClNO3S — CID 117059727

IUPACethyl 2-[(4-chlorophenyl)sulfanylcarbonylamino]acetate
SMILESCCOC(=O)CNC(=O)Sc1ccc(Cl)cc1
InChIInChI=1S/C11H12ClNO3S/c1-2-16-10(14)7-13-11(15)17-9-5-3-8(12)4-6-9/h3-6H,2,7H2,1H3,(H,13,15)
InChIKeyUTPUCAXTYFLWHA-UHFFFAOYSA-N
MW273.74 g/mol
LogP2.70
Rot. Bonds4

About ethyl 2-[(4-chlorophenyl)sulfanylcarbonylamino]acetate

ethyl 2-[(4-chlorophenyl)sulfanylcarbonylamino]acetate (PubChem CID 117059727) has the molecular formula C11H12ClNO3S and a molecular weight of 273.74 g/mol. Its IUPAC name is ethyl 2-[(4-chlorophenyl)sulfanylcarbonylamino]acetate.

Molecular Properties

Compound Nameethyl 2-[(4-chlorophenyl)sulfanylcarbonylamino]acetate
PubChem CID117059727
Molecular FormulaC11H12ClNO3S
Molecular Weight273.74 g/mol
Exact Mass273.02
IUPAC Nameethyl 2-[(4-chlorophenyl)sulfanylcarbonylamino]acetate
SMILESCCOC(=O)CNC(=O)Sc1ccc(Cl)cc1
InChIInChI=1S/C11H12ClNO3S/c1-2-16-10(14)7-13-11(15)17-9-5-3-8(12)4-6-9/h3-6H,2,7H2,1H3,(H,13,15)
InChIKeyUTPUCAXTYFLWHA-UHFFFAOYSA-N
XLogP2.70
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.74
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(4-chlorophenyl)sulfanyl-N-(2-methoxyethyl)acetamide
CID 2272096
Acetic acid, ((p-chlorophenyl)thio)-, 2-(diethylamino)ethyl ester, hydrochloride
CID 37286
({[(4-Chlorophenyl)thio]acetyl}amino)acetic acid
CID 676713
(2-(4-Chloro-phenylsulfanyl)-acetylamino)-acetic acid ethyl ester
CID 2824794
Methyl 3-[(4-chlorophenyl)sulfanylcarbonylamino]propanoate
CID 134989436
Ethyl 2-[[chloro-(4-chlorophenyl)sulfanylmethylidene]amino]acetate
CID 134989485
2-(4-Chlorophenylthio)-N-(2-methoxyethyl)propanamide
CID 2865165
Ethyl ({2-[(4-chlorophenyl)sulfanyl]ethyl}amino)acetate
CID 10468549
tert-Butyl ({2-[(4-chlorophenyl)sulfanyl]ethyl}amino)acetate
CID 11779655
Ethyl 2-[(4-chlorophenyl)sulfonylmethylamino]acetate
CID 67367148
ethyl 2-[[(2S)-1-(4-chlorophenyl)sulfanylpropan-2-yl]amino]acetate
CID 70551470
2-[[1-(4-Chlorophenyl)sulfanyl-3-propan-2-yloxypropan-2-yl]oxycarbonylamino]ethyl propanoate
CID 155280160

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(4-chlorophenyl)sulfanylcarbonylamino]acetate?
The IUPAC name of ethyl 2-[(4-chlorophenyl)sulfanylcarbonylamino]acetate (CID 117059727) is ethyl 2-[(4-chlorophenyl)sulfanylcarbonylamino]acetate.
What is the SMILES notation for ethyl 2-[(4-chlorophenyl)sulfanylcarbonylamino]acetate?
The canonical SMILES for ethyl 2-[(4-chlorophenyl)sulfanylcarbonylamino]acetate is CCOC(=O)CNC(=O)Sc1ccc(Cl)cc1.
What is the InChIKey of ethyl 2-[(4-chlorophenyl)sulfanylcarbonylamino]acetate?
The InChIKey is UTPUCAXTYFLWHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12ClNO3S/c1-2-16-10(14)7-13-11(15)17-9-5-3-8(12)4-6-9/h3-6H,2,7H2,1H3,(H,13,15).
What are the key properties of ethyl 2-[(4-chlorophenyl)sulfanylcarbonylamino]acetate?
ethyl 2-[(4-chlorophenyl)sulfanylcarbonylamino]acetate has a molecular weight of 273.74 g/mol, XLogP of 2.70, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(4-chlorophenyl)sulfanylcarbonylamino]acetate is sourced from PubChem (CID 117059727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).