3-(2,3-dihydro-1H-inden-5-ylmethylsulfinyl)butanoic acid

C14H18O3S — CID 66113048

IUPAC3-(2,3-dihydro-1H-inden-5-ylmethylsulfinyl)butanoic acid
SMILESCC(CC(=O)O)S(=O)Cc1ccc2c(c1)CCC2
InChIInChI=1S/C14H18O3S/c1-10(7-14(15)16)18(17)9-11-5-6-12-3-2-4-13(12)8-11/h5-6,8,10H,2-4,7,9H2,1H3,(H,15,16)
InChIKeyMMSRMHBYHVJLDJ-UHFFFAOYSA-N
MW266.36 g/mol
LogP2.29
Rot. Bonds5

About 3-(2,3-dihydro-1H-inden-5-ylmethylsulfinyl)butanoic acid

3-(2,3-dihydro-1H-inden-5-ylmethylsulfinyl)butanoic acid (PubChem CID 66113048) has the molecular formula C14H18O3S and a molecular weight of 266.36 g/mol. Its IUPAC name is 3-(2,3-dihydro-1H-inden-5-ylmethylsulfinyl)butanoic acid.

Molecular Properties

Compound Name3-(2,3-dihydro-1H-inden-5-ylmethylsulfinyl)butanoic acid
PubChem CID66113048
Molecular FormulaC14H18O3S
Molecular Weight266.36 g/mol
Exact Mass266.10
IUPAC Name3-(2,3-dihydro-1H-inden-5-ylmethylsulfinyl)butanoic acid
SMILESCC(CC(=O)O)S(=O)Cc1ccc2c(c1)CCC2
InChIInChI=1S/C14H18O3S/c1-10(7-14(15)16)18(17)9-11-5-6-12-3-2-4-13(12)8-11/h5-6,8,10H,2-4,7,9H2,1H3,(H,15,16)
InChIKeyMMSRMHBYHVJLDJ-UHFFFAOYSA-N
XLogP2.29
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.36
LogP ≤ 52.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-[(3-fluorophenyl)methylsulfinyl]butanoic acid
CID 66114827
3-[2-(2,3-dihydro-1-benzofuran-5-yl)ethylsulfinyl]butanoic acid
CID 66114817
3-amino-4-(2,3-dihydro-1H-inden-5-yl)butanoic acid
CID 82350821
3-(2,3-dihydro-1H-inden-5-yl)propanoic acid
CID 12646159
2-(2,3-dihydro-1H-inden-5-yl)-N-propan-2-ylacetamide
CID 60645732
2-[[2-(2,3-dihydro-1H-inden-5-yl)acetyl]amino]propanoic acid
CID 43239418
N-propan-2-yl-2-(5,6,7,8-tetrahydronaphthalen-2-yl)acetamide
CID 60645733
2-(2,3-dihydro-1H-inden-5-ylmethylamino)butanedioic acid
CID 115144370
3-(5,6,7,8-tetrahydronaphthalene-2-carbonylamino)butanoic acid
CID 43240739
3-(2,3-dihydro-1H-inden-5-yl)hexanoic acid
CID 82045624
3-hydroxy-3-(5,6,7,8-tetrahydronaphthalen-2-yl)propanoic acid
CID 82366719
(2S)-2-(2,3-dihydro-1H-inden-5-ylmethoxy)propanoic acid
CID 104876281

Frequently Asked Questions

What is the IUPAC name of 3-(2,3-dihydro-1H-inden-5-ylmethylsulfinyl)butanoic acid?
The IUPAC name of 3-(2,3-dihydro-1H-inden-5-ylmethylsulfinyl)butanoic acid (CID 66113048) is 3-(2,3-dihydro-1H-inden-5-ylmethylsulfinyl)butanoic acid.
What is the SMILES notation for 3-(2,3-dihydro-1H-inden-5-ylmethylsulfinyl)butanoic acid?
The canonical SMILES for 3-(2,3-dihydro-1H-inden-5-ylmethylsulfinyl)butanoic acid is CC(CC(=O)O)S(=O)Cc1ccc2c(c1)CCC2.
What is the InChIKey of 3-(2,3-dihydro-1H-inden-5-ylmethylsulfinyl)butanoic acid?
The InChIKey is MMSRMHBYHVJLDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18O3S/c1-10(7-14(15)16)18(17)9-11-5-6-12-3-2-4-13(12)8-11/h5-6,8,10H,2-4,7,9H2,1H3,(H,15,16).
What are the key properties of 3-(2,3-dihydro-1H-inden-5-ylmethylsulfinyl)butanoic acid?
3-(2,3-dihydro-1H-inden-5-ylmethylsulfinyl)butanoic acid has a molecular weight of 266.36 g/mol, XLogP of 2.29, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,3-dihydro-1H-inden-5-ylmethylsulfinyl)butanoic acid is sourced from PubChem (CID 66113048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).