2-(2,3-dihydro-1-benzothiophen-2-ylmethylsulfonyl)butanoic acid

C13H16O4S2 — CID 105354377

IUPAC2-(2,3-dihydro-1-benzothiophen-2-ylmethylsulfonyl)butanoic acid
SMILESCCC(C(=O)O)S(=O)(=O)CC1Cc2ccccc2S1
InChIInChI=1S/C13H16O4S2/c1-2-12(13(14)15)19(16,17)8-10-7-9-5-3-4-6-11(9)18-10/h3-6,10,12H,2,7-8H2,1H3,(H,14,15)
InChIKeyBICOEYOIIZUXEF-UHFFFAOYSA-N
MW300.40 g/mol
LogP1.98
Rot. Bonds5

About 2-(2,3-dihydro-1-benzothiophen-2-ylmethylsulfonyl)butanoic acid

2-(2,3-dihydro-1-benzothiophen-2-ylmethylsulfonyl)butanoic acid (PubChem CID 105354377) has the molecular formula C13H16O4S2 and a molecular weight of 300.40 g/mol. Its IUPAC name is 2-(2,3-dihydro-1-benzothiophen-2-ylmethylsulfonyl)butanoic acid.

Molecular Properties

Compound Name2-(2,3-dihydro-1-benzothiophen-2-ylmethylsulfonyl)butanoic acid
PubChem CID105354377
Molecular FormulaC13H16O4S2
Molecular Weight300.40 g/mol
Exact Mass300.05
IUPAC Name2-(2,3-dihydro-1-benzothiophen-2-ylmethylsulfonyl)butanoic acid
SMILESCCC(C(=O)O)S(=O)(=O)CC1Cc2ccccc2S1
InChIInChI=1S/C13H16O4S2/c1-2-12(13(14)15)19(16,17)8-10-7-9-5-3-4-6-11(9)18-10/h3-6,10,12H,2,7-8H2,1H3,(H,14,15)
InChIKeyBICOEYOIIZUXEF-UHFFFAOYSA-N
XLogP1.98
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.40
LogP ≤ 51.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-ethyl-2,3-dihydro-1-benzothiophene
CID 13010667
3-(2,3-dihydro-1-benzothiophen-2-ylmethylsulfanyl)-2-methylpropanoic acid
CID 79212466
4-(2,3-dihydro-1-benzothiophen-2-ylmethylsulfonyl)butan-2-amine
CID 81195844
2-amino-3-(2,3-dihydro-1-benzothiophen-2-ylmethylsulfanyl)propanoic acid
CID 79223038
4-amino-2-(2,3-dihydro-1-benzothiophen-2-ylmethyl)butanoic acid
CID 104680852
2-(2,3-dihydro-1-benzothiophen-2-ylmethylcarbamoylamino)propanoic acid
CID 79212476
4-(2,3-dihydro-1-benzothiophen-2-yl)butanoic acid
CID 81009486
6-(2,3-dihydro-1-benzothiophen-2-yl)hexan-3-one
CID 79224746
1-(2,3-dihydro-1-benzothiophen-2-ylmethyl)-4-ethylpiperidine-4-carboxylic acid
CID 79228800
2-(cyclopropylmethylsulfonyl)butanoic acid
CID 104539595
2-(2,3-dihydro-1-benzothiophen-2-ylmethyl)-4-ethylcyclohexane-1-carboxylic acid
CID 81013247
2-[carboxymethyl(2,3-dihydro-1-benzothiophen-2-ylmethyl)amino]acetic acid
CID 79227316

Frequently Asked Questions

What is the IUPAC name of 2-(2,3-dihydro-1-benzothiophen-2-ylmethylsulfonyl)butanoic acid?
The IUPAC name of 2-(2,3-dihydro-1-benzothiophen-2-ylmethylsulfonyl)butanoic acid (CID 105354377) is 2-(2,3-dihydro-1-benzothiophen-2-ylmethylsulfonyl)butanoic acid.
What is the SMILES notation for 2-(2,3-dihydro-1-benzothiophen-2-ylmethylsulfonyl)butanoic acid?
The canonical SMILES for 2-(2,3-dihydro-1-benzothiophen-2-ylmethylsulfonyl)butanoic acid is CCC(C(=O)O)S(=O)(=O)CC1Cc2ccccc2S1.
What is the InChIKey of 2-(2,3-dihydro-1-benzothiophen-2-ylmethylsulfonyl)butanoic acid?
The InChIKey is BICOEYOIIZUXEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16O4S2/c1-2-12(13(14)15)19(16,17)8-10-7-9-5-3-4-6-11(9)18-10/h3-6,10,12H,2,7-8H2,1H3,(H,14,15).
What are the key properties of 2-(2,3-dihydro-1-benzothiophen-2-ylmethylsulfonyl)butanoic acid?
2-(2,3-dihydro-1-benzothiophen-2-ylmethylsulfonyl)butanoic acid has a molecular weight of 300.40 g/mol, XLogP of 1.98, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,3-dihydro-1-benzothiophen-2-ylmethylsulfonyl)butanoic acid is sourced from PubChem (CID 105354377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).