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

C12H13NO2S — CID 5328541

IUPACmethyl 3-(2-sulfanylidene-1,3-dihydroindol-3-yl)propanoate
SMILESCOC(=O)CCC1C(=S)Nc2ccccc21
InChIInChI=1S/C12H13NO2S/c1-15-11(14)7-6-9-8-4-2-3-5-10(8)13-12(9)16/h2-5,9H,6-7H2,1H3,(H,13,16)
InChIKeyUXBYTLHRGMUZFT-UHFFFAOYSA-N
MW235.31 g/mol
LogP2.48
Rot. Bonds3

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

methyl 3-(2-sulfanylidene-1,3-dihydroindol-3-yl)propanoate (PubChem CID 5328541) has the molecular formula C12H13NO2S and a molecular weight of 235.31 g/mol. Its IUPAC name is methyl 3-(2-sulfanylidene-1,3-dihydroindol-3-yl)propanoate.

Molecular Properties

Compound Namemethyl 3-(2-sulfanylidene-1,3-dihydroindol-3-yl)propanoate
PubChem CID5328541
Molecular FormulaC12H13NO2S
Molecular Weight235.31 g/mol
Exact Mass235.07
IUPAC Namemethyl 3-(2-sulfanylidene-1,3-dihydroindol-3-yl)propanoate
SMILESCOC(=O)CCC1C(=S)Nc2ccccc21
InChIInChI=1S/C12H13NO2S/c1-15-11(14)7-6-9-8-4-2-3-5-10(8)13-12(9)16/h2-5,9H,6-7H2,1H3,(H,13,16)
InChIKeyUXBYTLHRGMUZFT-UHFFFAOYSA-N
XLogP2.48
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.31
LogP ≤ 52.48
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

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
3-(2-sulfanylidene-2,3-dihydro-1H-indol-3-yl)propanamide
CID 5328590
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
1H-Indole-3-acetic acid, 2,3-dihydro-2-thioxo-, methyl ester
CID 5328537
methyl 2-(1-methyl-2-sulfanylidene-2,3-dihydro-1H-indol-3-yl)acetate
CID 5328538
methyl 3-(1-methyl-2-sulfanylidene-2,3-dihydro-1H-indol-3-yl)propanoate
CID 5328542
4-(1-methyl-2-sulfanylidene-2,3-dihydro-1H-indol-3-yl)butanoic acid
CID 5328544
methyl 4-(2-sulfanylidene-2,3-dihydro-1H-indol-3-yl)butanoate
CID 5328545

Frequently Asked Questions

What is the IUPAC name of methyl 3-(2-sulfanylidene-1,3-dihydroindol-3-yl)propanoate?
The IUPAC name of methyl 3-(2-sulfanylidene-1,3-dihydroindol-3-yl)propanoate (CID 5328541) is methyl 3-(2-sulfanylidene-1,3-dihydroindol-3-yl)propanoate.
What is the SMILES notation for methyl 3-(2-sulfanylidene-1,3-dihydroindol-3-yl)propanoate?
The canonical SMILES for methyl 3-(2-sulfanylidene-1,3-dihydroindol-3-yl)propanoate is COC(=O)CCC1C(=S)Nc2ccccc21.
What is the InChIKey of methyl 3-(2-sulfanylidene-1,3-dihydroindol-3-yl)propanoate?
The InChIKey is UXBYTLHRGMUZFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13NO2S/c1-15-11(14)7-6-9-8-4-2-3-5-10(8)13-12(9)16/h2-5,9H,6-7H2,1H3,(H,13,16).
What are the key properties of methyl 3-(2-sulfanylidene-1,3-dihydroindol-3-yl)propanoate?
methyl 3-(2-sulfanylidene-1,3-dihydroindol-3-yl)propanoate has a molecular weight of 235.31 g/mol, XLogP of 2.48, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(2-sulfanylidene-1,3-dihydroindol-3-yl)propanoate is sourced from PubChem (CID 5328541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).