2-[2-[(2,4-difluorophenyl)methylamino]-2-oxoethyl]sulfanylacetic acid

C11H11F2NO3S — CID 112684608

IUPAC2-[2-[(2,4-difluorophenyl)methylamino]-2-oxoethyl]sulfanylacetic acid
SMILESO=C(O)CSCC(=O)NCc1ccc(F)cc1F
InChIInChI=1S/C11H11F2NO3S/c12-8-2-1-7(9(13)3-8)4-14-10(15)5-18-6-11(16)17/h1-3H,4-6H2,(H,14,15)(H,16,17)
InChIKeyKQRJYIGLFTXURF-UHFFFAOYSA-N
MW275.28 g/mol
LogP1.40
Rot. Bonds6

About 2-[2-[(2,4-difluorophenyl)methylamino]-2-oxoethyl]sulfanylacetic acid

2-[2-[(2,4-difluorophenyl)methylamino]-2-oxoethyl]sulfanylacetic acid (PubChem CID 112684608) has the molecular formula C11H11F2NO3S and a molecular weight of 275.28 g/mol. Its IUPAC name is 2-[2-[(2,4-difluorophenyl)methylamino]-2-oxoethyl]sulfanylacetic acid.

Molecular Properties

Compound Name2-[2-[(2,4-difluorophenyl)methylamino]-2-oxoethyl]sulfanylacetic acid
PubChem CID112684608
Molecular FormulaC11H11F2NO3S
Molecular Weight275.28 g/mol
Exact Mass275.04
IUPAC Name2-[2-[(2,4-difluorophenyl)methylamino]-2-oxoethyl]sulfanylacetic acid
SMILESO=C(O)CSCC(=O)NCc1ccc(F)cc1F
InChIInChI=1S/C11H11F2NO3S/c12-8-2-1-7(9(13)3-8)4-14-10(15)5-18-6-11(16)17/h1-3H,4-6H2,(H,14,15)(H,16,17)
InChIKeyKQRJYIGLFTXURF-UHFFFAOYSA-N
XLogP1.40
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.28
LogP ≤ 51.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(2,4-difluorophenyl)methylcarbamic acid
CID 23207286
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2-[2-[(4-hydroxyphenyl)methylamino]-2-oxoethyl]sulfanylacetic acid
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N'-[(2,4-difluorophenyl)methyl]oxamide
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1-cyano-N-[(2,4-difluorophenyl)methyl]formamide
CID 115172177
2-(2-chloro-4-fluorophenyl)-N-[(4-chloro-2-fluorophenyl)methyl]acetamide
CID 166226023
N-[(2,4-difluorophenyl)methyl]-2-(4-methoxyphenyl)acetamide
CID 110782201
3-[(2,4-difluorophenyl)methylcarbamoylamino]butanoic acid
CID 62228725
3-[[(2,4-difluorophenyl)methylcarbamoylamino]methyl]pentanoic acid
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Frequently Asked Questions

What is the IUPAC name of 2-[2-[(2,4-difluorophenyl)methylamino]-2-oxoethyl]sulfanylacetic acid?
The IUPAC name of 2-[2-[(2,4-difluorophenyl)methylamino]-2-oxoethyl]sulfanylacetic acid (CID 112684608) is 2-[2-[(2,4-difluorophenyl)methylamino]-2-oxoethyl]sulfanylacetic acid.
What is the SMILES notation for 2-[2-[(2,4-difluorophenyl)methylamino]-2-oxoethyl]sulfanylacetic acid?
The canonical SMILES for 2-[2-[(2,4-difluorophenyl)methylamino]-2-oxoethyl]sulfanylacetic acid is O=C(O)CSCC(=O)NCc1ccc(F)cc1F.
What is the InChIKey of 2-[2-[(2,4-difluorophenyl)methylamino]-2-oxoethyl]sulfanylacetic acid?
The InChIKey is KQRJYIGLFTXURF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11F2NO3S/c12-8-2-1-7(9(13)3-8)4-14-10(15)5-18-6-11(16)17/h1-3H,4-6H2,(H,14,15)(H,16,17).
What are the key properties of 2-[2-[(2,4-difluorophenyl)methylamino]-2-oxoethyl]sulfanylacetic acid?
2-[2-[(2,4-difluorophenyl)methylamino]-2-oxoethyl]sulfanylacetic acid has a molecular weight of 275.28 g/mol, XLogP of 1.40, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(2,4-difluorophenyl)methylamino]-2-oxoethyl]sulfanylacetic acid is sourced from PubChem (CID 112684608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).