methyl 2-[(3S)-3-methyl-2-sulfanylidene-1H-indol-3-yl]acetate

C12H13NO2S — CID 125489935

IUPACmethyl 2-[(3S)-3-methyl-2-sulfanylidene-1H-indol-3-yl]acetate
SMILESCOC(=O)C[C@]1(C)C(=S)Nc2ccccc21
InChIInChI=1S/C12H13NO2S/c1-12(7-10(14)15-2)8-5-3-4-6-9(8)13-11(12)16/h3-6H,7H2,1-2H3,(H,13,16)/t12-/m0/s1
InChIKeyGZIQGBWRXHPKMY-LBPRGKRZSA-N
MW235.31 g/mol
LogP2.26
Rot. Bonds2

About methyl 2-[(3S)-3-methyl-2-sulfanylidene-1H-indol-3-yl]acetate

methyl 2-[(3S)-3-methyl-2-sulfanylidene-1H-indol-3-yl]acetate (PubChem CID 125489935) has the molecular formula C12H13NO2S and a molecular weight of 235.31 g/mol. Its IUPAC name is methyl 2-[(3S)-3-methyl-2-sulfanylidene-1H-indol-3-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[(3S)-3-methyl-2-sulfanylidene-1H-indol-3-yl]acetate
PubChem CID125489935
Molecular FormulaC12H13NO2S
Molecular Weight235.31 g/mol
Exact Mass235.07
IUPAC Namemethyl 2-[(3S)-3-methyl-2-sulfanylidene-1H-indol-3-yl]acetate
SMILESCOC(=O)C[C@]1(C)C(=S)Nc2ccccc21
InChIInChI=1S/C12H13NO2S/c1-12(7-10(14)15-2)8-5-3-4-6-9(8)13-11(12)16/h3-6H,7H2,1-2H3,(H,13,16)/t12-/m0/s1
InChIKeyGZIQGBWRXHPKMY-LBPRGKRZSA-N
XLogP2.26
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.31
LogP ≤ 52.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[(3S)-3-methyl-2-sulfanylidene-1H-indol-3-yl]acetate?
The IUPAC name of methyl 2-[(3S)-3-methyl-2-sulfanylidene-1H-indol-3-yl]acetate (CID 125489935) is methyl 2-[(3S)-3-methyl-2-sulfanylidene-1H-indol-3-yl]acetate.
What is the SMILES notation for methyl 2-[(3S)-3-methyl-2-sulfanylidene-1H-indol-3-yl]acetate?
The canonical SMILES for methyl 2-[(3S)-3-methyl-2-sulfanylidene-1H-indol-3-yl]acetate is COC(=O)C[C@]1(C)C(=S)Nc2ccccc21.
What is the InChIKey of methyl 2-[(3S)-3-methyl-2-sulfanylidene-1H-indol-3-yl]acetate?
The InChIKey is GZIQGBWRXHPKMY-LBPRGKRZSA-N. The full InChI is InChI=1S/C12H13NO2S/c1-12(7-10(14)15-2)8-5-3-4-6-9(8)13-11(12)16/h3-6H,7H2,1-2H3,(H,13,16)/t12-/m0/s1.
What are the key properties of methyl 2-[(3S)-3-methyl-2-sulfanylidene-1H-indol-3-yl]acetate?
methyl 2-[(3S)-3-methyl-2-sulfanylidene-1H-indol-3-yl]acetate has a molecular weight of 235.31 g/mol, XLogP of 2.26, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(3S)-3-methyl-2-sulfanylidene-1H-indol-3-yl]acetate is sourced from PubChem (CID 125489935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).