methyl 2-(2,3-dihydro-1H-inden-5-ylsulfanyl)propanoate

C13H16O2S — CID 60730756

IUPACmethyl 2-(2,3-dihydro-1H-inden-5-ylsulfanyl)propanoate
SMILESCOC(=O)C(C)Sc1ccc2c(c1)CCC2
InChIInChI=1S/C13H16O2S/c1-9(13(14)15-2)16-12-7-6-10-4-3-5-11(10)8-12/h6-9H,3-5H2,1-2H3
InChIKeyLPKSKBDNUHVWDA-UHFFFAOYSA-N
MW236.34 g/mol
LogP2.83
Rot. Bonds3

About methyl 2-(2,3-dihydro-1H-inden-5-ylsulfanyl)propanoate

methyl 2-(2,3-dihydro-1H-inden-5-ylsulfanyl)propanoate (PubChem CID 60730756) has the molecular formula C13H16O2S and a molecular weight of 236.34 g/mol. Its IUPAC name is methyl 2-(2,3-dihydro-1H-inden-5-ylsulfanyl)propanoate.

Molecular Properties

Compound Namemethyl 2-(2,3-dihydro-1H-inden-5-ylsulfanyl)propanoate
PubChem CID60730756
Molecular FormulaC13H16O2S
Molecular Weight236.34 g/mol
Exact Mass236.09
IUPAC Namemethyl 2-(2,3-dihydro-1H-inden-5-ylsulfanyl)propanoate
SMILESCOC(=O)C(C)Sc1ccc2c(c1)CCC2
InChIInChI=1S/C13H16O2S/c1-9(13(14)15-2)16-12-7-6-10-4-3-5-11(10)8-12/h6-9H,3-5H2,1-2H3
InChIKeyLPKSKBDNUHVWDA-UHFFFAOYSA-N
XLogP2.83
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.34
LogP ≤ 52.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze methyl 2-(2,3-dihydro-1H-inden-5-ylsulfanyl)propanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[[(2R)-2-(2,3-dihydro-1H-inden-5-ylsulfanyl)propanoyl]amino]benzamide
CID 8800471
(2S)-2-(2,3-dihydro-1H-inden-5-ylsulfanyl)-N-(2-phenylethyl)propanamide
CID 8996376
2-(2,3-dihydro-1H-inden-5-ylsulfanyl)propanal
CID 165440470
(2R)-N-[2-(difluoromethoxy)phenyl]-2-(2,3-dihydro-1H-inden-5-ylsulfanyl)propanamide
CID 8996406
1-[(2S)-2-(2,3-dihydro-1H-inden-5-ylsulfanyl)propanoyl]imidazolidin-2-one
CID 8800662
methyl 3-(2,3-dihydro-1H-inden-5-ylsulfinyl)-2-methylbutanoate
CID 79414090
2-(2,3-dihydro-1H-inden-5-ylsulfanyl)-N-(4-morpholin-4-ylphenyl)propanamide
CID 42918559
4-(2,3-dihydro-1H-inden-5-ylsulfanyl)-2-(ethylamino)-2-methylpentanamide
CID 64711312
methyl 2-[4-(dimethoxymethyl)phenyl]sulfanylpropanoate
CID 113384609
methyl (2R)-2-methyl-3-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl)propanoate
CID 159670756
methyl (2S)-2-(2,3-dihydro-1H-inden-5-ylmethylamino)-3-hydroxypropanoate
CID 139239849
methyl (2R)-2-(2,3-dihydro-1H-inden-5-ylsulfonylamino)propanoate
CID 113257635

Frequently Asked Questions

What is the IUPAC name of methyl 2-(2,3-dihydro-1H-inden-5-ylsulfanyl)propanoate?
The IUPAC name of methyl 2-(2,3-dihydro-1H-inden-5-ylsulfanyl)propanoate (CID 60730756) is methyl 2-(2,3-dihydro-1H-inden-5-ylsulfanyl)propanoate.
What is the SMILES notation for methyl 2-(2,3-dihydro-1H-inden-5-ylsulfanyl)propanoate?
The canonical SMILES for methyl 2-(2,3-dihydro-1H-inden-5-ylsulfanyl)propanoate is COC(=O)C(C)Sc1ccc2c(c1)CCC2.
What is the InChIKey of methyl 2-(2,3-dihydro-1H-inden-5-ylsulfanyl)propanoate?
The InChIKey is LPKSKBDNUHVWDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16O2S/c1-9(13(14)15-2)16-12-7-6-10-4-3-5-11(10)8-12/h6-9H,3-5H2,1-2H3.
What are the key properties of methyl 2-(2,3-dihydro-1H-inden-5-ylsulfanyl)propanoate?
methyl 2-(2,3-dihydro-1H-inden-5-ylsulfanyl)propanoate has a molecular weight of 236.34 g/mol, XLogP of 2.83, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(2,3-dihydro-1H-inden-5-ylsulfanyl)propanoate is sourced from PubChem (CID 60730756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).