3-(2-thiophen-3-ylethylsulfonyl)butanoic acid

C10H14O4S2 — CID 66113466

IUPAC3-(2-thiophen-3-ylethylsulfonyl)butanoic acid
SMILESCC(CC(=O)O)S(=O)(=O)CCc1ccsc1
InChIInChI=1S/C10H14O4S2/c1-8(6-10(11)12)16(13,14)5-3-9-2-4-15-7-9/h2,4,7-8H,3,5-6H2,1H3,(H,11,12)
InChIKeyUXHYTTOCFHMCIC-UHFFFAOYSA-N
MW262.35 g/mol
LogP1.57
Rot. Bonds6

About 3-(2-thiophen-3-ylethylsulfonyl)butanoic acid

3-(2-thiophen-3-ylethylsulfonyl)butanoic acid (PubChem CID 66113466) has the molecular formula C10H14O4S2 and a molecular weight of 262.35 g/mol. Its IUPAC name is 3-(2-thiophen-3-ylethylsulfonyl)butanoic acid.

Molecular Properties

Compound Name3-(2-thiophen-3-ylethylsulfonyl)butanoic acid
PubChem CID66113466
Molecular FormulaC10H14O4S2
Molecular Weight262.35 g/mol
Exact Mass262.03
IUPAC Name3-(2-thiophen-3-ylethylsulfonyl)butanoic acid
SMILESCC(CC(=O)O)S(=O)(=O)CCc1ccsc1
InChIInChI=1S/C10H14O4S2/c1-8(6-10(11)12)16(13,14)5-3-9-2-4-15-7-9/h2,4,7-8H,3,5-6H2,1H3,(H,11,12)
InChIKeyUXHYTTOCFHMCIC-UHFFFAOYSA-N
XLogP1.57
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.35
LogP ≤ 51.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-amino-4-thiophen-3-ylbutanoic acid;hydrochloride
CID 53397987
2-(3-thiophen-3-ylpropanoylamino)propanoic acid
CID 115731118
2-amino-4-thiophen-3-ylbutanoic acid
CID 18951372
2-amino-3-methyl-N-(2-thiophen-3-ylethyl)butanamide;hydrochloride
CID 119288925
3-(2-fluoroethylsulfonyl)butanoic acid
CID 80695040
N-[1-(4-phenylphenyl)ethyl]-3-thiophen-3-ylpropanamide
CID 43022350
3-methyl-2-(3-thiophen-3-ylpropanoylamino)butanoic acid
CID 119169875
3-methyl-5-[methyl(thiophen-3-ylmethyl)amino]-5-oxopentanoic acid
CID 55157709
N-methyl-N-propan-2-ylsulfonyl-3-thiophen-3-ylpropanamide
CID 71974767
3-[ethyl-(2-thiophen-3-ylacetyl)amino]butanoic acid
CID 62822072
3-[[methyl(thiophen-3-ylmethyl)carbamoyl]amino]butanoic acid
CID 61197737
4-methylsulfonyl-2-[(2-thiophen-3-ylacetyl)amino]butanoic acid
CID 43105283

Frequently Asked Questions

What is the IUPAC name of 3-(2-thiophen-3-ylethylsulfonyl)butanoic acid?
The IUPAC name of 3-(2-thiophen-3-ylethylsulfonyl)butanoic acid (CID 66113466) is 3-(2-thiophen-3-ylethylsulfonyl)butanoic acid.
What is the SMILES notation for 3-(2-thiophen-3-ylethylsulfonyl)butanoic acid?
The canonical SMILES for 3-(2-thiophen-3-ylethylsulfonyl)butanoic acid is CC(CC(=O)O)S(=O)(=O)CCc1ccsc1.
What is the InChIKey of 3-(2-thiophen-3-ylethylsulfonyl)butanoic acid?
The InChIKey is UXHYTTOCFHMCIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14O4S2/c1-8(6-10(11)12)16(13,14)5-3-9-2-4-15-7-9/h2,4,7-8H,3,5-6H2,1H3,(H,11,12).
What are the key properties of 3-(2-thiophen-3-ylethylsulfonyl)butanoic acid?
3-(2-thiophen-3-ylethylsulfonyl)butanoic acid has a molecular weight of 262.35 g/mol, XLogP of 1.57, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-thiophen-3-ylethylsulfonyl)butanoic acid is sourced from PubChem (CID 66113466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).