2-[2-(2,3-dihydro-1H-inden-5-ylsulfanylmethyl)phenyl]acetic acid

C18H18O2S — CID 115460864

IUPAC2-[2-(2,3-dihydro-1H-inden-5-ylsulfanylmethyl)phenyl]acetic acid
SMILESO=C(O)Cc1ccccc1CSc1ccc2c(c1)CCC2
InChIInChI=1S/C18H18O2S/c19-18(20)11-15-4-1-2-5-16(15)12-21-17-9-8-13-6-3-7-14(13)10-17/h1-2,4-5,8-10H,3,6-7,11-12H2,(H,19,20)
InChIKeyOTBQLZSIRJILGS-UHFFFAOYSA-N
MW298.41 g/mol
LogP4.09
Rot. Bonds5

About 2-[2-(2,3-dihydro-1H-inden-5-ylsulfanylmethyl)phenyl]acetic acid

2-[2-(2,3-dihydro-1H-inden-5-ylsulfanylmethyl)phenyl]acetic acid (PubChem CID 115460864) has the molecular formula C18H18O2S and a molecular weight of 298.41 g/mol. Its IUPAC name is 2-[2-(2,3-dihydro-1H-inden-5-ylsulfanylmethyl)phenyl]acetic acid.

Molecular Properties

Compound Name2-[2-(2,3-dihydro-1H-inden-5-ylsulfanylmethyl)phenyl]acetic acid
PubChem CID115460864
Molecular FormulaC18H18O2S
Molecular Weight298.41 g/mol
Exact Mass298.10
IUPAC Name2-[2-(2,3-dihydro-1H-inden-5-ylsulfanylmethyl)phenyl]acetic acid
SMILESO=C(O)Cc1ccccc1CSc1ccc2c(c1)CCC2
InChIInChI=1S/C18H18O2S/c19-18(20)11-15-4-1-2-5-16(15)12-21-17-9-8-13-6-3-7-14(13)10-17/h1-2,4-5,8-10H,3,6-7,11-12H2,(H,19,20)
InChIKeyOTBQLZSIRJILGS-UHFFFAOYSA-N
XLogP4.09
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.41
LogP ≤ 54.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

[2-(2,3-dihydro-1H-inden-5-ylsulfanylmethyl)phenyl]methanamine
CID 43530721
2-amino-6-(2,3-dihydro-1H-inden-5-ylsulfanylmethyl)benzoic acid
CID 104825716
3-(2,3-dihydro-1H-inden-5-ylsulfanylmethyl)-2-fluorobenzoic acid
CID 107119844
2-(2,3-dihydro-1H-inden-5-ylsulfanyl)-N-phenylacetamide
CID 26644664
2-(2,3-dihydro-1H-inden-5-ylsulfanyl)acetate
CID 7128917
2-[2-[(3-fluorophenyl)sulfanylmethyl]phenyl]acetic acid
CID 113314396
5-[(2-fluoro-3-nitrophenyl)methylsulfanyl]-2,3-dihydro-1H-indene
CID 107349678
2-(2,3-dihydro-1H-inden-5-ylsulfanyl)-N,N-dimethylacetamide
CID 60652446
2-[2-(2,3-dihydro-1H-inden-5-ylmethoxy)phenyl]acetic acid
CID 80722668
5-(2,3-dihydro-1H-inden-5-ylsulfanyl)pentan-2-one
CID 43425970
2-(2,3-dihydro-1H-inden-5-ylsulfanyl)-1-piperidin-1-ylethanone
CID 60652389
3-[5-(2,3-dihydro-1H-inden-5-ylsulfanylmethyl)thiophen-3-yl]prop-2-enoic acid
CID 76996239

Frequently Asked Questions

What is the IUPAC name of 2-[2-(2,3-dihydro-1H-inden-5-ylsulfanylmethyl)phenyl]acetic acid?
The IUPAC name of 2-[2-(2,3-dihydro-1H-inden-5-ylsulfanylmethyl)phenyl]acetic acid (CID 115460864) is 2-[2-(2,3-dihydro-1H-inden-5-ylsulfanylmethyl)phenyl]acetic acid.
What is the SMILES notation for 2-[2-(2,3-dihydro-1H-inden-5-ylsulfanylmethyl)phenyl]acetic acid?
The canonical SMILES for 2-[2-(2,3-dihydro-1H-inden-5-ylsulfanylmethyl)phenyl]acetic acid is O=C(O)Cc1ccccc1CSc1ccc2c(c1)CCC2.
What is the InChIKey of 2-[2-(2,3-dihydro-1H-inden-5-ylsulfanylmethyl)phenyl]acetic acid?
The InChIKey is OTBQLZSIRJILGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18O2S/c19-18(20)11-15-4-1-2-5-16(15)12-21-17-9-8-13-6-3-7-14(13)10-17/h1-2,4-5,8-10H,3,6-7,11-12H2,(H,19,20).
What are the key properties of 2-[2-(2,3-dihydro-1H-inden-5-ylsulfanylmethyl)phenyl]acetic acid?
2-[2-(2,3-dihydro-1H-inden-5-ylsulfanylmethyl)phenyl]acetic acid has a molecular weight of 298.41 g/mol, XLogP of 4.09, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2,3-dihydro-1H-inden-5-ylsulfanylmethyl)phenyl]acetic acid is sourced from PubChem (CID 115460864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).