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

C12H13NO2S — CID 5328538

IUPACmethyl 2-(1-methyl-2-sulfanylidene-3H-indol-3-yl)acetate
SMILESCOC(=O)CC1C(=S)N(C)c2ccccc21
InChIInChI=1S/C12H13NO2S/c1-13-10-6-4-3-5-8(10)9(12(13)16)7-11(14)15-2/h3-6,9H,7H2,1-2H3
InChIKeyATODTYDJXOAVQA-UHFFFAOYSA-N
MW235.31 g/mol
LogP2.11
Rot. Bonds2

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

methyl 2-(1-methyl-2-sulfanylidene-3H-indol-3-yl)acetate (PubChem CID 5328538) has the molecular formula C12H13NO2S and a molecular weight of 235.31 g/mol. Its IUPAC name is methyl 2-(1-methyl-2-sulfanylidene-3H-indol-3-yl)acetate.

Molecular Properties

Compound Namemethyl 2-(1-methyl-2-sulfanylidene-3H-indol-3-yl)acetate
PubChem CID5328538
Molecular FormulaC12H13NO2S
Molecular Weight235.31 g/mol
Exact Mass235.07
IUPAC Namemethyl 2-(1-methyl-2-sulfanylidene-3H-indol-3-yl)acetate
SMILESCOC(=O)CC1C(=S)N(C)c2ccccc21
InChIInChI=1S/C12H13NO2S/c1-13-10-6-4-3-5-8(10)9(12(13)16)7-11(14)15-2/h3-6,9H,7H2,1-2H3
InChIKeyATODTYDJXOAVQA-UHFFFAOYSA-N
XLogP2.11
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.31
LogP ≤ 52.11
H-Bond Donors ≤ 50
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-(1-methyl-2-sulfanylidene-3H-indol-3-yl)acetate?
The IUPAC name of methyl 2-(1-methyl-2-sulfanylidene-3H-indol-3-yl)acetate (CID 5328538) is methyl 2-(1-methyl-2-sulfanylidene-3H-indol-3-yl)acetate.
What is the SMILES notation for methyl 2-(1-methyl-2-sulfanylidene-3H-indol-3-yl)acetate?
The canonical SMILES for methyl 2-(1-methyl-2-sulfanylidene-3H-indol-3-yl)acetate is COC(=O)CC1C(=S)N(C)c2ccccc21.
What is the InChIKey of methyl 2-(1-methyl-2-sulfanylidene-3H-indol-3-yl)acetate?
The InChIKey is ATODTYDJXOAVQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13NO2S/c1-13-10-6-4-3-5-8(10)9(12(13)16)7-11(14)15-2/h3-6,9H,7H2,1-2H3.
What are the key properties of methyl 2-(1-methyl-2-sulfanylidene-3H-indol-3-yl)acetate?
methyl 2-(1-methyl-2-sulfanylidene-3H-indol-3-yl)acetate has a molecular weight of 235.31 g/mol, XLogP of 2.11, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(1-methyl-2-sulfanylidene-3H-indol-3-yl)acetate is sourced from PubChem (CID 5328538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).