methyl 2,2-difluoro-2-[(2-methyl-1H-indol-3-yl)sulfanyl]acetate

C12H11F2NO2S — CID 595568

IUPACmethyl 2,2-difluoro-2-[(2-methyl-1H-indol-3-yl)sulfanyl]acetate
SMILESCOC(=O)C(F)(F)Sc1c(C)[nH]c2ccccc12
InChIInChI=1S/C12H11F2NO2S/c1-7-10(18-12(13,14)11(16)17-2)8-5-3-4-6-9(8)15-7/h3-6,15H,1-2H3
InChIKeySXPRPSIWSHFDTE-UHFFFAOYSA-N
MW271.29 g/mol
LogP3.33
Rot. Bonds3

About methyl 2,2-difluoro-2-[(2-methyl-1H-indol-3-yl)sulfanyl]acetate

methyl 2,2-difluoro-2-[(2-methyl-1H-indol-3-yl)sulfanyl]acetate (PubChem CID 595568) has the molecular formula C12H11F2NO2S and a molecular weight of 271.29 g/mol. Its IUPAC name is methyl 2,2-difluoro-2-[(2-methyl-1H-indol-3-yl)sulfanyl]acetate.

Molecular Properties

Compound Namemethyl 2,2-difluoro-2-[(2-methyl-1H-indol-3-yl)sulfanyl]acetate
PubChem CID595568
Molecular FormulaC12H11F2NO2S
Molecular Weight271.29 g/mol
Exact Mass271.05
IUPAC Namemethyl 2,2-difluoro-2-[(2-methyl-1H-indol-3-yl)sulfanyl]acetate
SMILESCOC(=O)C(F)(F)Sc1c(C)[nH]c2ccccc12
InChIInChI=1S/C12H11F2NO2S/c1-7-10(18-12(13,14)11(16)17-2)8-5-3-4-6-9(8)15-7/h3-6,15H,1-2H3
InChIKeySXPRPSIWSHFDTE-UHFFFAOYSA-N
XLogP3.33
TPSA42.09 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.29
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl 2,2-difluoro-2-[(2-methyl-1H-indol-3-yl)sulfanyl]acetate?
The IUPAC name of methyl 2,2-difluoro-2-[(2-methyl-1H-indol-3-yl)sulfanyl]acetate (CID 595568) is methyl 2,2-difluoro-2-[(2-methyl-1H-indol-3-yl)sulfanyl]acetate.
What is the SMILES notation for methyl 2,2-difluoro-2-[(2-methyl-1H-indol-3-yl)sulfanyl]acetate?
The canonical SMILES for methyl 2,2-difluoro-2-[(2-methyl-1H-indol-3-yl)sulfanyl]acetate is COC(=O)C(F)(F)Sc1c(C)[nH]c2ccccc12.
What is the InChIKey of methyl 2,2-difluoro-2-[(2-methyl-1H-indol-3-yl)sulfanyl]acetate?
The InChIKey is SXPRPSIWSHFDTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11F2NO2S/c1-7-10(18-12(13,14)11(16)17-2)8-5-3-4-6-9(8)15-7/h3-6,15H,1-2H3.
What are the key properties of methyl 2,2-difluoro-2-[(2-methyl-1H-indol-3-yl)sulfanyl]acetate?
methyl 2,2-difluoro-2-[(2-methyl-1H-indol-3-yl)sulfanyl]acetate has a molecular weight of 271.29 g/mol, XLogP of 3.33, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2,2-difluoro-2-[(2-methyl-1H-indol-3-yl)sulfanyl]acetate is sourced from PubChem (CID 595568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).