(1-methyl-2-sulfanylidene-3H-indol-5-yl) acetate

C11H11NO2S — CID 10082232

IUPAC(1-methyl-2-sulfanylidene-3H-indol-5-yl) acetate
SMILESCC(=O)Oc1ccc2c(c1)CC(=S)N2C
InChIInChI=1S/C11H11NO2S/c1-7(13)14-9-3-4-10-8(5-9)6-11(15)12(10)2/h3-5H,6H2,1-2H3
InChIKeyUNTMUXHJMZGKGE-UHFFFAOYSA-N
MW221.28 g/mol
LogP1.93
Rot. Bonds1

About (1-methyl-2-sulfanylidene-3H-indol-5-yl) acetate

(1-methyl-2-sulfanylidene-3H-indol-5-yl) acetate (PubChem CID 10082232) has the molecular formula C11H11NO2S and a molecular weight of 221.28 g/mol. Its IUPAC name is (1-methyl-2-sulfanylidene-3H-indol-5-yl) acetate.

Molecular Properties

Compound Name(1-methyl-2-sulfanylidene-3H-indol-5-yl) acetate
PubChem CID10082232
Molecular FormulaC11H11NO2S
Molecular Weight221.28 g/mol
Exact Mass221.05
IUPAC Name(1-methyl-2-sulfanylidene-3H-indol-5-yl) acetate
SMILESCC(=O)Oc1ccc2c(c1)CC(=S)N2C
InChIInChI=1S/C11H11NO2S/c1-7(13)14-9-3-4-10-8(5-9)6-11(15)12(10)2/h3-5H,6H2,1-2H3
InChIKeyUNTMUXHJMZGKGE-UHFFFAOYSA-N
XLogP1.93
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.28
LogP ≤ 51.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(1,3-dimethyl-2-oxo-3H-indol-5-yl) acetate
CID 10867765
3,4-dihydro-1,2-benzodioxin-6-yl acetate
CID 174250034
[4-(2-sulfanylidenepyrrolidin-1-yl)phenyl] acetate
CID 45118753
7-acetyloxy-3,5-dihydro-2H-1,4-benzothiazepine-4-carboxylic acid
CID 89079856
[(3S,4S)-4-amino-3-methyl-3,4-dihydro-1H-isochromen-7-yl] acetate
CID 134221370
benzene;(2-oxo-3,4-dihydrochromen-6-yl) acetate
CID 142101371
(5,8-diacetyloxy-9,10-dioxoanthracen-2-yl) acetate
CID 57062472
1H-cyclopropa[a]azulen-4-yl acetate
CID 145279651
[4-[(1S,2S,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-3-methylphenyl] acetate
CID 23306281
[4-(1,3-dioxo-4,5,6,7-tetrahydroisoindol-2-yl)-3-fluorophenyl] acetate
CID 134124270
[(1R,2R,9R,10R)-13,19,25-triacetyloxy-5-heptacyclo[8.6.6.62,9.03,8.011,16.017,22.023,28]octacosa-3(8),4,6,11(16),12,14,17(22),18,20,23(28),24,26-dodecaenyl] acetate
CID 46945296
[3-acetyloxy-4-(2,4-diacetyloxybenzoyl)phenyl] acetate
CID 86176236

Frequently Asked Questions

What is the IUPAC name of (1-methyl-2-sulfanylidene-3H-indol-5-yl) acetate?
The IUPAC name of (1-methyl-2-sulfanylidene-3H-indol-5-yl) acetate (CID 10082232) is (1-methyl-2-sulfanylidene-3H-indol-5-yl) acetate.
What is the SMILES notation for (1-methyl-2-sulfanylidene-3H-indol-5-yl) acetate?
The canonical SMILES for (1-methyl-2-sulfanylidene-3H-indol-5-yl) acetate is CC(=O)Oc1ccc2c(c1)CC(=S)N2C.
What is the InChIKey of (1-methyl-2-sulfanylidene-3H-indol-5-yl) acetate?
The InChIKey is UNTMUXHJMZGKGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11NO2S/c1-7(13)14-9-3-4-10-8(5-9)6-11(15)12(10)2/h3-5H,6H2,1-2H3.
What are the key properties of (1-methyl-2-sulfanylidene-3H-indol-5-yl) acetate?
(1-methyl-2-sulfanylidene-3H-indol-5-yl) acetate has a molecular weight of 221.28 g/mol, XLogP of 1.93, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1-methyl-2-sulfanylidene-3H-indol-5-yl) acetate is sourced from PubChem (CID 10082232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).