2-[2-[(3-methylphenyl)methylamino]-2-oxoethyl]sulfanylacetic acid

C12H15NO3S — CID 104569128

IUPAC2-[2-[(3-methylphenyl)methylamino]-2-oxoethyl]sulfanylacetic acid
SMILESCc1cccc(CNC(=O)CSCC(=O)O)c1
InChIInChI=1S/C12H15NO3S/c1-9-3-2-4-10(5-9)6-13-11(14)7-17-8-12(15)16/h2-5H,6-8H2,1H3,(H,13,14)(H,15,16)
InChIKeyYCTFIPJAGUTXKV-UHFFFAOYSA-N
MW253.32 g/mol
LogP1.43
Rot. Bonds6

About 2-[2-[(3-methylphenyl)methylamino]-2-oxoethyl]sulfanylacetic acid

2-[2-[(3-methylphenyl)methylamino]-2-oxoethyl]sulfanylacetic acid (PubChem CID 104569128) has the molecular formula C12H15NO3S and a molecular weight of 253.32 g/mol. Its IUPAC name is 2-[2-[(3-methylphenyl)methylamino]-2-oxoethyl]sulfanylacetic acid.

Molecular Properties

Compound Name2-[2-[(3-methylphenyl)methylamino]-2-oxoethyl]sulfanylacetic acid
PubChem CID104569128
Molecular FormulaC12H15NO3S
Molecular Weight253.32 g/mol
Exact Mass253.08
IUPAC Name2-[2-[(3-methylphenyl)methylamino]-2-oxoethyl]sulfanylacetic acid
SMILESCc1cccc(CNC(=O)CSCC(=O)O)c1
InChIInChI=1S/C12H15NO3S/c1-9-3-2-4-10(5-9)6-13-11(14)7-17-8-12(15)16/h2-5H,6-8H2,1H3,(H,13,14)(H,15,16)
InChIKeyYCTFIPJAGUTXKV-UHFFFAOYSA-N
XLogP1.43
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.32
LogP ≤ 51.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-[2-(4-methylanilino)-2-oxoethyl]sulfanyl-N-[(3-methylphenyl)methyl]acetamide
CID 34165656
2-[2-[(3-ethoxyphenyl)methylamino]-2-oxoethyl]sulfanylacetic acid
CID 112685361
2-[2-oxo-2-[(3-sulfamoylphenyl)methylamino]ethyl]sulfanylacetic acid
CID 104569122
2-[(3-methylphenyl)methylsulfanyl]-N-(pyridin-4-ylmethyl)acetamide
CID 47099586
2-bromo-N-[(3-methylphenyl)methyl]acetamide
CID 63679307
2-fluoro-N-[(3-methylphenyl)methyl]acetamide
CID 130011767
2-(methylamino)-N-[(3-methylphenyl)methyl]acetamide
CID 60913954
3-chloro-N-[(3-methylphenyl)methyl]propanamide
CID 60913115
3-[[[2-(3-methylphenyl)acetyl]amino]methyl]benzoic acid
CID 62388861
2-[(3-methylphenyl)methylsulfanyl]-N-[(2-phenylmethoxy-4-pyridinyl)methyl]acetamide
CID 55707046
2-[2-[(4-hydroxyphenyl)methylamino]-2-oxoethyl]sulfanylacetic acid
CID 114331303
3-[methyl-[2-[(3-methylphenyl)methylamino]-2-oxoethyl]amino]propanoic acid;hydrochloride
CID 119911397

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(3-methylphenyl)methylamino]-2-oxoethyl]sulfanylacetic acid?
The IUPAC name of 2-[2-[(3-methylphenyl)methylamino]-2-oxoethyl]sulfanylacetic acid (CID 104569128) is 2-[2-[(3-methylphenyl)methylamino]-2-oxoethyl]sulfanylacetic acid.
What is the SMILES notation for 2-[2-[(3-methylphenyl)methylamino]-2-oxoethyl]sulfanylacetic acid?
The canonical SMILES for 2-[2-[(3-methylphenyl)methylamino]-2-oxoethyl]sulfanylacetic acid is Cc1cccc(CNC(=O)CSCC(=O)O)c1.
What is the InChIKey of 2-[2-[(3-methylphenyl)methylamino]-2-oxoethyl]sulfanylacetic acid?
The InChIKey is YCTFIPJAGUTXKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO3S/c1-9-3-2-4-10(5-9)6-13-11(14)7-17-8-12(15)16/h2-5H,6-8H2,1H3,(H,13,14)(H,15,16).
What are the key properties of 2-[2-[(3-methylphenyl)methylamino]-2-oxoethyl]sulfanylacetic acid?
2-[2-[(3-methylphenyl)methylamino]-2-oxoethyl]sulfanylacetic acid has a molecular weight of 253.32 g/mol, XLogP of 1.43, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(3-methylphenyl)methylamino]-2-oxoethyl]sulfanylacetic acid is sourced from PubChem (CID 104569128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).