2-[2-(benzylamino)-2-oxoethyl]sulfanylacetate

C11H12NO3S- — CID 7020290

IUPAC2-[2-(benzylamino)-2-oxoethyl]sulfanylacetate
SMILESO=C([O-])CSCC(=O)NCc1ccccc1
InChIInChI=1S/C11H13NO3S/c13-10(7-16-8-11(14)15)12-6-9-4-2-1-3-5-9/h1-5H,6-8H2,(H,12,13)(H,14,15)/p-1
InChIKeyWUAKOXVBJAJEPL-UHFFFAOYSA-M
MW238.29 g/mol
LogP-0.21
Rot. Bonds6

About 2-[2-(benzylamino)-2-oxoethyl]sulfanylacetate

2-[2-(benzylamino)-2-oxoethyl]sulfanylacetate (PubChem CID 7020290) has the molecular formula C11H12NO3S- and a molecular weight of 238.29 g/mol. Its IUPAC name is 2-[2-(benzylamino)-2-oxoethyl]sulfanylacetate.

Molecular Properties

Compound Name2-[2-(benzylamino)-2-oxoethyl]sulfanylacetate
PubChem CID7020290
Molecular FormulaC11H12NO3S-
Molecular Weight238.29 g/mol
Exact Mass238.05
IUPAC Name2-[2-(benzylamino)-2-oxoethyl]sulfanylacetate
SMILESO=C([O-])CSCC(=O)NCc1ccccc1
InChIInChI=1S/C11H13NO3S/c13-10(7-16-8-11(14)15)12-6-9-4-2-1-3-5-9/h1-5H,6-8H2,(H,12,13)(H,14,15)/p-1
InChIKeyWUAKOXVBJAJEPL-UHFFFAOYSA-M
XLogP-0.21
TPSA69.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.29
LogP ≤ 5-0.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

sodium 2-[2-oxo-2-(2-phenylethylamino)ethyl]sulfanylacetate
CID 155944067
N-benzyl-2-butylsulfanylacetamide
CID 112781296
2-(2-anilino-2-oxoethyl)sulfanylacetate
CID 5216476
2-benzylsulfanyl-N-[(4-chlorophenyl)methyl]acetamide
CID 880125
N-benzyl-2-[2-(dimethylamino)ethylsulfanyl]acetamide
CID 134064867
2-(2-aminopropylsulfanyl)-N-benzylacetamide
CID 66220422
2-[2-[(4-hydroxyphenyl)methylamino]-2-oxoethyl]sulfanylacetic acid
CID 114331303
2-[2-(benzenesulfonyl)ethylsulfanyl]-N-benzylacetamide
CID 2819433
3-[[2-(benzylamino)-2-oxoethyl]sulfanylmethyl]benzoic acid
CID 94804307
2-[2-[(2-chloro-6-phenoxyphenyl)methylamino]-2-oxoethyl]sulfanylacetate
CID 7189462
N-benzyl-2-[[2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylacetyl]amino]acetamide
CID 38639105
N-benzyl-2-[2-(4-chlorophenyl)sulfonylethylsulfanyl]acetamide
CID 2819419

Frequently Asked Questions

What is the IUPAC name of 2-[2-(benzylamino)-2-oxoethyl]sulfanylacetate?
The IUPAC name of 2-[2-(benzylamino)-2-oxoethyl]sulfanylacetate (CID 7020290) is 2-[2-(benzylamino)-2-oxoethyl]sulfanylacetate.
What is the SMILES notation for 2-[2-(benzylamino)-2-oxoethyl]sulfanylacetate?
The canonical SMILES for 2-[2-(benzylamino)-2-oxoethyl]sulfanylacetate is O=C([O-])CSCC(=O)NCc1ccccc1.
What is the InChIKey of 2-[2-(benzylamino)-2-oxoethyl]sulfanylacetate?
The InChIKey is WUAKOXVBJAJEPL-UHFFFAOYSA-M. The full InChI is InChI=1S/C11H13NO3S/c13-10(7-16-8-11(14)15)12-6-9-4-2-1-3-5-9/h1-5H,6-8H2,(H,12,13)(H,14,15)/p-1.
What are the key properties of 2-[2-(benzylamino)-2-oxoethyl]sulfanylacetate?
2-[2-(benzylamino)-2-oxoethyl]sulfanylacetate has a molecular weight of 238.29 g/mol, XLogP of -0.21, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(benzylamino)-2-oxoethyl]sulfanylacetate is sourced from PubChem (CID 7020290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).