4-[5-(1,2-dihydroxy-4-sulfanylbutyl)thiophen-2-yl]-4-oxobutanoic acid

C12H16O5S2 — CID 171874976

IUPAC4-[5-(1,2-dihydroxy-4-sulfanylbutyl)thiophen-2-yl]-4-oxobutanoic acid
SMILESO=C(O)CCC(=O)c1ccc(C(O)C(O)CCS)s1
InChIInChI=1S/C12H16O5S2/c13-7(1-4-11(15)16)9-2-3-10(19-9)12(17)8(14)5-6-18/h2-3,8,12,14,17-18H,1,4-6H2,(H,15,16)
InChIKeyXPEUTWCHBXTNAD-UHFFFAOYSA-N
MW304.39 g/mol
LogP1.51
Rot. Bonds8

About 4-[5-(1,2-dihydroxy-4-sulfanylbutyl)thiophen-2-yl]-4-oxobutanoic acid

4-[5-(1,2-dihydroxy-4-sulfanylbutyl)thiophen-2-yl]-4-oxobutanoic acid (PubChem CID 171874976) has the molecular formula C12H16O5S2 and a molecular weight of 304.39 g/mol. Its IUPAC name is 4-[5-(1,2-dihydroxy-4-sulfanylbutyl)thiophen-2-yl]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[5-(1,2-dihydroxy-4-sulfanylbutyl)thiophen-2-yl]-4-oxobutanoic acid
PubChem CID171874976
Molecular FormulaC12H16O5S2
Molecular Weight304.39 g/mol
Exact Mass304.04
IUPAC Name4-[5-(1,2-dihydroxy-4-sulfanylbutyl)thiophen-2-yl]-4-oxobutanoic acid
SMILESO=C(O)CCC(=O)c1ccc(C(O)C(O)CCS)s1
InChIInChI=1S/C12H16O5S2/c13-7(1-4-11(15)16)9-2-3-10(19-9)12(17)8(14)5-6-18/h2-3,8,12,14,17-18H,1,4-6H2,(H,15,16)
InChIKeyXPEUTWCHBXTNAD-UHFFFAOYSA-N
XLogP1.51
TPSA94.83 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.39
LogP ≤ 51.51
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

4-[5-(3-ethoxy-1,2-dihydroxy-3-oxopropyl)thiophen-2-yl]-4-oxobutanoic acid
CID 171866983
5-(1,2-dihydroxy-4-sulfanylbutyl)thiophene-2-sulfonamide
CID 171874193
5-[1,2-dihydroxy-4-(methylamino)butyl]thiophene-2-carboxylic acid
CID 171889802
5-(3-chloro-1,2-dihydroxypropyl)thiophene-2-carboxylic acid
CID 171861620
S-[4-(5-acetylthiophen-2-yl)-3,4-dihydroxybutyl] ethanethioate
CID 171875497
methyl 5-(4-chloro-1,2-dihydroxybutyl)thiophene-2-carboxylate
CID 171893656
methyl 5-(4-acetamido-1,2-dihydroxybutyl)thiophene-2-carboxylate
CID 171882905
2-[2-(1,2-dihydroxy-4-sulfanylbutyl)phenyl]acetic acid
CID 171874401
4-oxo-4-[5-(3-oxoprop-1-enyl)thiophen-2-yl]butanoic acid
CID 169459813
2-[4-(1,2-dihydroxy-4-sulfanylbutyl)-2-fluorophenyl]acetic acid
CID 171874634
6-(5-bromothiophen-2-yl)-6-hydroxyhexanoic acid
CID 61101885
6-(5-methylthiophen-2-yl)-6-oxohexanoic acid
CID 43446803

Frequently Asked Questions

What is the IUPAC name of 4-[5-(1,2-dihydroxy-4-sulfanylbutyl)thiophen-2-yl]-4-oxobutanoic acid?
The IUPAC name of 4-[5-(1,2-dihydroxy-4-sulfanylbutyl)thiophen-2-yl]-4-oxobutanoic acid (CID 171874976) is 4-[5-(1,2-dihydroxy-4-sulfanylbutyl)thiophen-2-yl]-4-oxobutanoic acid.
What is the SMILES notation for 4-[5-(1,2-dihydroxy-4-sulfanylbutyl)thiophen-2-yl]-4-oxobutanoic acid?
The canonical SMILES for 4-[5-(1,2-dihydroxy-4-sulfanylbutyl)thiophen-2-yl]-4-oxobutanoic acid is O=C(O)CCC(=O)c1ccc(C(O)C(O)CCS)s1.
What is the InChIKey of 4-[5-(1,2-dihydroxy-4-sulfanylbutyl)thiophen-2-yl]-4-oxobutanoic acid?
The InChIKey is XPEUTWCHBXTNAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16O5S2/c13-7(1-4-11(15)16)9-2-3-10(19-9)12(17)8(14)5-6-18/h2-3,8,12,14,17-18H,1,4-6H2,(H,15,16).
What are the key properties of 4-[5-(1,2-dihydroxy-4-sulfanylbutyl)thiophen-2-yl]-4-oxobutanoic acid?
4-[5-(1,2-dihydroxy-4-sulfanylbutyl)thiophen-2-yl]-4-oxobutanoic acid has a molecular weight of 304.39 g/mol, XLogP of 1.51, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(1,2-dihydroxy-4-sulfanylbutyl)thiophen-2-yl]-4-oxobutanoic acid is sourced from PubChem (CID 171874976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).