benzyl 2-[(4-methylphenyl)sulfanylamino]acetate

C16H17NO2S — CID 129047980

IUPACbenzyl 2-[(4-methylphenyl)sulfanylamino]acetate
SMILESCc1ccc(SNCC(=O)OCc2ccccc2)cc1
InChIInChI=1S/C16H17NO2S/c1-13-7-9-15(10-8-13)20-17-11-16(18)19-12-14-5-3-2-4-6-14/h2-10,17H,11-12H2,1H3
InChIKeyNQBHLIKZSIQLAS-UHFFFAOYSA-N
MW287.38 g/mol
LogP3.34
Rot. Bonds6

About benzyl 2-[(4-methylphenyl)sulfanylamino]acetate

benzyl 2-[(4-methylphenyl)sulfanylamino]acetate (PubChem CID 129047980) has the molecular formula C16H17NO2S and a molecular weight of 287.38 g/mol. Its IUPAC name is benzyl 2-[(4-methylphenyl)sulfanylamino]acetate.

Molecular Properties

Compound Namebenzyl 2-[(4-methylphenyl)sulfanylamino]acetate
PubChem CID129047980
Molecular FormulaC16H17NO2S
Molecular Weight287.38 g/mol
Exact Mass287.10
IUPAC Namebenzyl 2-[(4-methylphenyl)sulfanylamino]acetate
SMILESCc1ccc(SNCC(=O)OCc2ccccc2)cc1
InChIInChI=1S/C16H17NO2S/c1-13-7-9-15(10-8-13)20-17-11-16(18)19-12-14-5-3-2-4-6-14/h2-10,17H,11-12H2,1H3
InChIKeyNQBHLIKZSIQLAS-UHFFFAOYSA-N
XLogP3.34
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.38
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

benzyl N-(4-methylphenyl)sulfanylcarbamate
CID 176654610
ethyl 2-(phenylsulfanylamino)acetate
CID 10910831
benzyl 2-(4-methylphenyl)sulfanylacetate
CID 162405759
benzyl (2S)-3-methyl-2-[[2-[(4-methylphenyl)methoxy]-2-oxoethyl]amino]butanoate
CID 146569172
2-[[2-[(4-methylphenyl)methoxy]-2-oxoethyl]amino]acetic acid
CID 146503139
benzyl 2-[[4-(4-methylphenyl)-4-oxobutanoyl]amino]acetate
CID 26878237
benzyl 2-[(2-phenylacetyl)amino]acetate
CID 2168453
benzyl 2-benzamidoacetate;ethane
CID 142836612
(4-methylsulfanylphenyl)methyl 2-benzamidoacetate
CID 7783424
benzyl 2-methylsulfanylacetate
CID 89146896
benzyl 3,4-dimethylhexanoate
CID 123356915
(4-methylphenyl)methyl 2-[hydroxy-[2-[(4-methylphenyl)methoxy]-2-oxoethyl]amino]acetate
CID 144833958

Frequently Asked Questions

What is the IUPAC name of benzyl 2-[(4-methylphenyl)sulfanylamino]acetate?
The IUPAC name of benzyl 2-[(4-methylphenyl)sulfanylamino]acetate (CID 129047980) is benzyl 2-[(4-methylphenyl)sulfanylamino]acetate.
What is the SMILES notation for benzyl 2-[(4-methylphenyl)sulfanylamino]acetate?
The canonical SMILES for benzyl 2-[(4-methylphenyl)sulfanylamino]acetate is Cc1ccc(SNCC(=O)OCc2ccccc2)cc1.
What is the InChIKey of benzyl 2-[(4-methylphenyl)sulfanylamino]acetate?
The InChIKey is NQBHLIKZSIQLAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17NO2S/c1-13-7-9-15(10-8-13)20-17-11-16(18)19-12-14-5-3-2-4-6-14/h2-10,17H,11-12H2,1H3.
What are the key properties of benzyl 2-[(4-methylphenyl)sulfanylamino]acetate?
benzyl 2-[(4-methylphenyl)sulfanylamino]acetate has a molecular weight of 287.38 g/mol, XLogP of 3.34, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-[(4-methylphenyl)sulfanylamino]acetate is sourced from PubChem (CID 129047980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).