[(1S)-5-(dimethylcarbamoylsulfanyl)-2,3-dihydro-1H-inden-1-yl] butanoate

C16H21NO3S — CID 91239143

IUPAC[(1S)-5-(dimethylcarbamoylsulfanyl)-2,3-dihydro-1H-inden-1-yl] butanoate
SMILESCCCC(=O)O[C@H]1CCc2cc(SC(=O)N(C)C)ccc21
InChIInChI=1S/C16H21NO3S/c1-4-5-15(18)20-14-9-6-11-10-12(7-8-13(11)14)21-16(19)17(2)3/h7-8,10,14H,4-6,9H2,1-3H3/t14-/m0/s1
InChIKeyRXVOMYFNFLPZJZ-AWEZNQCLSA-N
MW307.42 g/mol
LogP3.79
Rot. Bonds4

About [(1S)-5-(dimethylcarbamoylsulfanyl)-2,3-dihydro-1H-inden-1-yl] butanoate

[(1S)-5-(dimethylcarbamoylsulfanyl)-2,3-dihydro-1H-inden-1-yl] butanoate (PubChem CID 91239143) has the molecular formula C16H21NO3S and a molecular weight of 307.42 g/mol. Its IUPAC name is [(1S)-5-(dimethylcarbamoylsulfanyl)-2,3-dihydro-1H-inden-1-yl] butanoate.

Molecular Properties

Compound Name[(1S)-5-(dimethylcarbamoylsulfanyl)-2,3-dihydro-1H-inden-1-yl] butanoate
PubChem CID91239143
Molecular FormulaC16H21NO3S
Molecular Weight307.42 g/mol
Exact Mass307.12
IUPAC Name[(1S)-5-(dimethylcarbamoylsulfanyl)-2,3-dihydro-1H-inden-1-yl] butanoate
SMILESCCCC(=O)O[C@H]1CCc2cc(SC(=O)N(C)C)ccc21
InChIInChI=1S/C16H21NO3S/c1-4-5-15(18)20-14-9-6-11-10-12(7-8-13(11)14)21-16(19)17(2)3/h7-8,10,14H,4-6,9H2,1-3H3/t14-/m0/s1
InChIKeyRXVOMYFNFLPZJZ-AWEZNQCLSA-N
XLogP3.79
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.42
LogP ≤ 53.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [(1S)-5-(dimethylcarbamoylsulfanyl)-2,3-dihydro-1H-inden-1-yl] butanoate 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

[(1S)-5-(3-bromopropoxy)-2,3-dihydro-1H-inden-1-yl] butanoate
CID 90703290
[(1S)-6-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl] butanoate
CID 90842495
[(1R)-5-bromo-2,3-dihydro-1H-inden-1-yl] 3-acetamidopropanoate
CID 97185726
[(1S)-5-[2-(4-methyl-2-phenyl-1,3-oxazol-5-yl)ethoxy]-2,3-dihydro-1H-inden-1-yl] butanoate
CID 91096146
[(1S)-5-[3-[(5-cyano-2-pyridinyl)amino]propoxy]-2,3-dihydro-1H-inden-1-yl] butanoate
CID 91113157
[(1S)-5-[2-[2-(3-ethenylphenyl)-5-methyl-1,3-oxazol-4-yl]ethoxy]-2,3-dihydro-1H-inden-1-yl] butanoate
CID 91089905
[(1S)-2-methylcyclopent-2-en-1-yl] butanoate
CID 67826097
(5-acetyl-2,3-dihydro-1H-inden-1-yl) acetate
CID 66584298
(5-hydroxy-4-methyl-2,3-dihydro-1H-inden-1-yl) propanoate
CID 91083386
[(1S)-5-[3-[[5-cyano-3-fluoro-6-(4-methoxyphenyl)-2-pyridinyl]methylamino]propoxy]-2,3-dihydro-1H-inden-1-yl] butanoate
CID 91073451
S-(3,4-dihydro-2H-chromen-6-yl) butanethioate
CID 57143611
[(1S)-2,3-dihydro-1H-inden-1-yl] 2-[4,7,10-tris[2-[[(1S)-2,3-dihydro-1H-inden-1-yl]oxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetate
CID 101249884

Frequently Asked Questions

What is the IUPAC name of [(1S)-5-(dimethylcarbamoylsulfanyl)-2,3-dihydro-1H-inden-1-yl] butanoate?
The IUPAC name of [(1S)-5-(dimethylcarbamoylsulfanyl)-2,3-dihydro-1H-inden-1-yl] butanoate (CID 91239143) is [(1S)-5-(dimethylcarbamoylsulfanyl)-2,3-dihydro-1H-inden-1-yl] butanoate.
What is the SMILES notation for [(1S)-5-(dimethylcarbamoylsulfanyl)-2,3-dihydro-1H-inden-1-yl] butanoate?
The canonical SMILES for [(1S)-5-(dimethylcarbamoylsulfanyl)-2,3-dihydro-1H-inden-1-yl] butanoate is CCCC(=O)O[C@H]1CCc2cc(SC(=O)N(C)C)ccc21.
What is the InChIKey of [(1S)-5-(dimethylcarbamoylsulfanyl)-2,3-dihydro-1H-inden-1-yl] butanoate?
The InChIKey is RXVOMYFNFLPZJZ-AWEZNQCLSA-N. The full InChI is InChI=1S/C16H21NO3S/c1-4-5-15(18)20-14-9-6-11-10-12(7-8-13(11)14)21-16(19)17(2)3/h7-8,10,14H,4-6,9H2,1-3H3/t14-/m0/s1.
What are the key properties of [(1S)-5-(dimethylcarbamoylsulfanyl)-2,3-dihydro-1H-inden-1-yl] butanoate?
[(1S)-5-(dimethylcarbamoylsulfanyl)-2,3-dihydro-1H-inden-1-yl] butanoate has a molecular weight of 307.42 g/mol, XLogP of 3.79, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-5-(dimethylcarbamoylsulfanyl)-2,3-dihydro-1H-inden-1-yl] butanoate is sourced from PubChem (CID 91239143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).