O-methyl 2-(1H-indol-3-yl)propanethioate

C12H13NOS — CID 175999824

IUPACO-methyl 2-(1H-indol-3-yl)propanethioate
SMILESCOC(=S)C(C)c1c[nH]c2ccccc12
InChIInChI=1S/C12H13NOS/c1-8(12(15)14-2)10-7-13-11-6-4-3-5-9(10)11/h3-8,13H,1-2H3
InChIKeyAPZBLECZHGUICW-UHFFFAOYSA-N
MW219.31 g/mol
LogP3.25
Rot. Bonds2

About O-methyl 2-(1H-indol-3-yl)propanethioate

O-methyl 2-(1H-indol-3-yl)propanethioate (PubChem CID 175999824) has the molecular formula C12H13NOS and a molecular weight of 219.31 g/mol. Its IUPAC name is O-methyl 2-(1H-indol-3-yl)propanethioate.

Molecular Properties

Compound NameO-methyl 2-(1H-indol-3-yl)propanethioate
PubChem CID175999824
Molecular FormulaC12H13NOS
Molecular Weight219.31 g/mol
Exact Mass219.07
IUPAC NameO-methyl 2-(1H-indol-3-yl)propanethioate
SMILESCOC(=S)C(C)c1c[nH]c2ccccc12
InChIInChI=1S/C12H13NOS/c1-8(12(15)14-2)10-7-13-11-6-4-3-5-9(10)11/h3-8,13H,1-2H3
InChIKeyAPZBLECZHGUICW-UHFFFAOYSA-N
XLogP3.25
TPSA25.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.31
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-propan-2-yl-1H-indole
CID 12534824
(3R)-3-(1H-indol-3-yl)-2-oxobutanoic acid
CID 118796912
[(1R)-1-(1H-indol-3-yl)-2-methoxy-2-oxoethyl]azanium
CID 2374175
2-(1H-indol-3-yl)-N',N'-dimethylpropanehydrazide
CID 116848099
(2S,3S)-3-(1H-indol-3-yl)butan-2-ol
CID 130705083
methyl 2-(1H-indol-3-yl)-2-methoxyacetate
CID 13133991
3-[chloro(methoxy)methyl]-1H-indole
CID 67187607
methyl 3-amino-2-(1H-indol-3-yl)propanoate
CID 11470824
(3R)-3-(1H-indol-3-yl)butan-1-ol
CID 93483686
1-(azetidin-1-yl)-2-(1H-indol-3-yl)propan-1-one
CID 67186064
2-(anilinomethylidene)-3-(1H-indol-3-yl)butanenitrile
CID 67936947
methyl 3-(1H-indol-3-yl)-2-nitrobutanoate
CID 2853837

Frequently Asked Questions

What is the IUPAC name of O-methyl 2-(1H-indol-3-yl)propanethioate?
The IUPAC name of O-methyl 2-(1H-indol-3-yl)propanethioate (CID 175999824) is O-methyl 2-(1H-indol-3-yl)propanethioate.
What is the SMILES notation for O-methyl 2-(1H-indol-3-yl)propanethioate?
The canonical SMILES for O-methyl 2-(1H-indol-3-yl)propanethioate is COC(=S)C(C)c1c[nH]c2ccccc12.
What is the InChIKey of O-methyl 2-(1H-indol-3-yl)propanethioate?
The InChIKey is APZBLECZHGUICW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13NOS/c1-8(12(15)14-2)10-7-13-11-6-4-3-5-9(10)11/h3-8,13H,1-2H3.
What are the key properties of O-methyl 2-(1H-indol-3-yl)propanethioate?
O-methyl 2-(1H-indol-3-yl)propanethioate has a molecular weight of 219.31 g/mol, XLogP of 3.25, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for O-methyl 2-(1H-indol-3-yl)propanethioate is sourced from PubChem (CID 175999824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).