methyl 2-(2-sulfanylidene-1,3-dihydroindol-3-yl)acetate

C11H11NO2S — CID 5328537

IUPACmethyl 2-(2-sulfanylidene-1,3-dihydroindol-3-yl)acetate
SMILESCOC(=O)CC1C(=S)Nc2ccccc21
InChIInChI=1S/C11H11NO2S/c1-14-10(13)6-8-7-4-2-3-5-9(7)12-11(8)15/h2-5,8H,6H2,1H3,(H,12,15)
InChIKeyHSUWGLPKYSSVBN-UHFFFAOYSA-N
MW221.28 g/mol
LogP2.09
Rot. Bonds2

About methyl 2-(2-sulfanylidene-1,3-dihydroindol-3-yl)acetate

methyl 2-(2-sulfanylidene-1,3-dihydroindol-3-yl)acetate (PubChem CID 5328537) has the molecular formula C11H11NO2S and a molecular weight of 221.28 g/mol. Its IUPAC name is methyl 2-(2-sulfanylidene-1,3-dihydroindol-3-yl)acetate.

Molecular Properties

Compound Namemethyl 2-(2-sulfanylidene-1,3-dihydroindol-3-yl)acetate
PubChem CID5328537
Molecular FormulaC11H11NO2S
Molecular Weight221.28 g/mol
Exact Mass221.05
IUPAC Namemethyl 2-(2-sulfanylidene-1,3-dihydroindol-3-yl)acetate
SMILESCOC(=O)CC1C(=S)Nc2ccccc21
InChIInChI=1S/C11H11NO2S/c1-14-10(13)6-8-7-4-2-3-5-9(7)12-11(8)15/h2-5,8H,6H2,1H3,(H,12,15)
InChIKeyHSUWGLPKYSSVBN-UHFFFAOYSA-N
XLogP2.09
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.28
LogP ≤ 52.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

Oxindole-3-acetic acid
CID 3080590
3-(2-sulfanylidene-2,3-dihydro-1H-indol-3-yl)propanoic acid
CID 5328539
3-(1-methyl-2-sulfanylidene-2,3-dihydro-1H-indol-3-yl)propanoic acid
CID 5328540
4-(2-sulfanylidene-2,3-dihydro-1H-indol-3-yl)butanoic acid
CID 5328543
ethyl (1S,2S)-2'-oxospiro[cyclopropane-2,3'-indoline]-1-carboxylate
CID 15956407
1H-Indole-3-acetic acid, 2,3-dihydro-2-oxo-, methyl ester
CID 11287197
2-(2-sulfanylidene-2,3-dihydro-1H-indol-3-yl)acetic acid
CID 5328535
2,3-dihydro-1-methyl-2-thioxo-1H-indole-3-acetic acid
CID 5328536
methyl 2-(1-methyl-2-sulfanylidene-2,3-dihydro-1H-indol-3-yl)acetate
CID 5328538
methyl 2,3-dihydro-2-thioxo-1H-indole-3-propanoate
CID 5328541
methyl 3-(1-methyl-2-sulfanylidene-2,3-dihydro-1H-indol-3-yl)propanoate
CID 5328542
methyl 4-(2-sulfanylidene-2,3-dihydro-1H-indol-3-yl)butanoate
CID 5328545

Frequently Asked Questions

What is the IUPAC name of methyl 2-(2-sulfanylidene-1,3-dihydroindol-3-yl)acetate?
The IUPAC name of methyl 2-(2-sulfanylidene-1,3-dihydroindol-3-yl)acetate (CID 5328537) is methyl 2-(2-sulfanylidene-1,3-dihydroindol-3-yl)acetate.
What is the SMILES notation for methyl 2-(2-sulfanylidene-1,3-dihydroindol-3-yl)acetate?
The canonical SMILES for methyl 2-(2-sulfanylidene-1,3-dihydroindol-3-yl)acetate is COC(=O)CC1C(=S)Nc2ccccc21.
What is the InChIKey of methyl 2-(2-sulfanylidene-1,3-dihydroindol-3-yl)acetate?
The InChIKey is HSUWGLPKYSSVBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11NO2S/c1-14-10(13)6-8-7-4-2-3-5-9(7)12-11(8)15/h2-5,8H,6H2,1H3,(H,12,15).
What are the key properties of methyl 2-(2-sulfanylidene-1,3-dihydroindol-3-yl)acetate?
methyl 2-(2-sulfanylidene-1,3-dihydroindol-3-yl)acetate has a molecular weight of 221.28 g/mol, XLogP of 2.09, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(2-sulfanylidene-1,3-dihydroindol-3-yl)acetate is sourced from PubChem (CID 5328537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).