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[2-[[(1S,2R,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 2-(2,5-difluorophenyl)sulfanylacetate

C18H23F2NO3S — CID 11924257

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC[2-[[(1S,2R,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 2-(2,5-difluorophenyl)sulfanylacetate
SMILESC[C@H]1[C@@H](NC(=O)COC(=O)CSc2cc(F)ccc2F)CCC[C@@H]1C
InChIInChI=1S/C18H23F2NO3S/c1-11-4-3-5-15(12(11)2)21-17(22)9-24-18(23)10-25-16-8-13(19)6-7-14(16)20/h6-8,11-12,15H,3-5,9-10H2,1-2H3,(H,21,22)/t11-,12+,15-/m0/s1
InChIKeyGEEQCQCCTINZFZ-ZOWXZIJZSA-N
MW371.45 g/mol
LogP3.54
Rot. Bonds6

About [2-[[(1S,2R,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 2-(2,5-difluorophenyl)sulfanylacetate

[2-[[(1S,2R,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 2-(2,5-difluorophenyl)sulfanylacetate (PubChem CID 11924257) has the molecular formula C18H23F2NO3S and a molecular weight of 371.45 g/mol. Its IUPAC name is [2-[[(1S,2R,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 2-(2,5-difluorophenyl)sulfanylacetate.

Molecular Properties

Compound Name[2-[[(1S,2R,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 2-(2,5-difluorophenyl)sulfanylacetate
PubChem CID11924257
Molecular FormulaC18H23F2NO3S
Molecular Weight371.45 g/mol
Exact Mass371.14
IUPAC Name[2-[[(1S,2R,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 2-(2,5-difluorophenyl)sulfanylacetate
SMILESC[C@H]1[C@@H](NC(=O)COC(=O)CSc2cc(F)ccc2F)CCC[C@@H]1C
InChIInChI=1S/C18H23F2NO3S/c1-11-4-3-5-15(12(11)2)21-17(22)9-24-18(23)10-25-16-8-13(19)6-7-14(16)20/h6-8,11-12,15H,3-5,9-10H2,1-2H3,(H,21,22)/t11-,12+,15-/m0/s1
InChIKeyGEEQCQCCTINZFZ-ZOWXZIJZSA-N
XLogP3.54
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.45
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze [2-[[(1S,2R,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 2-(2,5-difluorophenyl)sulfanylacetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [2-[[(1S,2R,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 2-(2,5-difluorophenyl)sulfanylacetate?
The IUPAC name of [2-[[(1S,2R,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 2-(2,5-difluorophenyl)sulfanylacetate (CID 11924257) is [2-[[(1S,2R,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 2-(2,5-difluorophenyl)sulfanylacetate.
What is the SMILES notation for [2-[[(1S,2R,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 2-(2,5-difluorophenyl)sulfanylacetate?
The canonical SMILES for [2-[[(1S,2R,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 2-(2,5-difluorophenyl)sulfanylacetate is C[C@H]1[C@@H](NC(=O)COC(=O)CSc2cc(F)ccc2F)CCC[C@@H]1C.
What is the InChIKey of [2-[[(1S,2R,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 2-(2,5-difluorophenyl)sulfanylacetate?
The InChIKey is GEEQCQCCTINZFZ-ZOWXZIJZSA-N. The full InChI is InChI=1S/C18H23F2NO3S/c1-11-4-3-5-15(12(11)2)21-17(22)9-24-18(23)10-25-16-8-13(19)6-7-14(16)20/h6-8,11-12,15H,3-5,9-10H2,1-2H3,(H,21,22)/t11-,12+,15-/m0/s1.
What are the key properties of [2-[[(1S,2R,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 2-(2,5-difluorophenyl)sulfanylacetate?
[2-[[(1S,2R,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 2-(2,5-difluorophenyl)sulfanylacetate has a molecular weight of 371.45 g/mol, XLogP of 3.54, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[(1S,2R,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 2-(2,5-difluorophenyl)sulfanylacetate is sourced from PubChem (CID 11924257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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