5-(3-chloro-1,2-dihydroxypropyl)thiophene-2-carboxylic acid

C8H9ClO4S — CID 171861620

IUPAC5-(3-chloro-1,2-dihydroxypropyl)thiophene-2-carboxylic acid
SMILESO=C(O)c1ccc(C(O)C(O)CCl)s1
InChIInChI=1S/C8H9ClO4S/c9-3-4(10)7(11)5-1-2-6(14-5)8(12)13/h1-2,4,7,10-11H,3H2,(H,12,13)
InChIKeyHCOQRWLMXHRYMT-UHFFFAOYSA-N
MW236.68 g/mol
LogP1.08
Rot. Bonds4

About 5-(3-chloro-1,2-dihydroxypropyl)thiophene-2-carboxylic acid

5-(3-chloro-1,2-dihydroxypropyl)thiophene-2-carboxylic acid (PubChem CID 171861620) has the molecular formula C8H9ClO4S and a molecular weight of 236.68 g/mol. Its IUPAC name is 5-(3-chloro-1,2-dihydroxypropyl)thiophene-2-carboxylic acid.

Molecular Properties

Compound Name5-(3-chloro-1,2-dihydroxypropyl)thiophene-2-carboxylic acid
PubChem CID171861620
Molecular FormulaC8H9ClO4S
Molecular Weight236.68 g/mol
Exact Mass235.99
IUPAC Name5-(3-chloro-1,2-dihydroxypropyl)thiophene-2-carboxylic acid
SMILESO=C(O)c1ccc(C(O)C(O)CCl)s1
InChIInChI=1S/C8H9ClO4S/c9-3-4(10)7(11)5-1-2-6(14-5)8(12)13/h1-2,4,7,10-11H,3H2,(H,12,13)
InChIKeyHCOQRWLMXHRYMT-UHFFFAOYSA-N
XLogP1.08
TPSA77.76 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.68
LogP ≤ 51.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-[1,2-dihydroxy-4-(methylamino)butyl]thiophene-2-carboxylic acid
CID 171889802
methyl 5-(4-chloro-1,2-dihydroxybutyl)thiophene-2-carboxylate
CID 171893656
3-chloro-1-(5-phenylthiophen-2-yl)propane-1,2-diol
CID 171862758
5-(3-ethoxy-1,2-dihydroxy-3-oxopropyl)thiophene-2-carboxylic acid
CID 171865696
5-[(1S)-1-aminoethyl]thiophene-2-carboxylic acid
CID 92763509
5-[(1R)-1-aminoethyl]thiophene-2-carboxylic acid
CID 58418334
5-[(1R)-1-amino-2-hydroxyethyl]thiophene-2-carboxylic acid
CID 130634208
5-[(1S)-1-aminopropyl]thiophene-2-carboxylic acid
CID 55270481
4-[5-(1,2-dihydroxy-4-sulfanylbutyl)thiophen-2-yl]-4-oxobutanoic acid
CID 171874976
5-benzhydrylthiophene-2-carboxylic acid
CID 59775040
methyl 5-(4-acetamido-1,2-dihydroxybutyl)thiophene-2-carboxylate
CID 171882905
thiophene-2,5-dicarboxylic acid;dihydrochloride
CID 68502106

Frequently Asked Questions

What is the IUPAC name of 5-(3-chloro-1,2-dihydroxypropyl)thiophene-2-carboxylic acid?
The IUPAC name of 5-(3-chloro-1,2-dihydroxypropyl)thiophene-2-carboxylic acid (CID 171861620) is 5-(3-chloro-1,2-dihydroxypropyl)thiophene-2-carboxylic acid.
What is the SMILES notation for 5-(3-chloro-1,2-dihydroxypropyl)thiophene-2-carboxylic acid?
The canonical SMILES for 5-(3-chloro-1,2-dihydroxypropyl)thiophene-2-carboxylic acid is O=C(O)c1ccc(C(O)C(O)CCl)s1.
What is the InChIKey of 5-(3-chloro-1,2-dihydroxypropyl)thiophene-2-carboxylic acid?
The InChIKey is HCOQRWLMXHRYMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9ClO4S/c9-3-4(10)7(11)5-1-2-6(14-5)8(12)13/h1-2,4,7,10-11H,3H2,(H,12,13).
What are the key properties of 5-(3-chloro-1,2-dihydroxypropyl)thiophene-2-carboxylic acid?
5-(3-chloro-1,2-dihydroxypropyl)thiophene-2-carboxylic acid has a molecular weight of 236.68 g/mol, XLogP of 1.08, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-chloro-1,2-dihydroxypropyl)thiophene-2-carboxylic acid is sourced from PubChem (CID 171861620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).