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

C8H9ClO4S — CID 171861619

IUPAC3-(3-chloro-1,2-dihydroxypropyl)thiophene-2-carboxylic acid
SMILESO=C(O)c1sccc1C(O)C(O)CCl
InChIInChI=1S/C8H9ClO4S/c9-3-5(10)6(11)4-1-2-14-7(4)8(12)13/h1-2,5-6,10-11H,3H2,(H,12,13)
InChIKeyJELCMKYMXIKKEQ-UHFFFAOYSA-N
MW236.68 g/mol
LogP1.08
Rot. Bonds4

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

3-(3-chloro-1,2-dihydroxypropyl)thiophene-2-carboxylic acid (PubChem CID 171861619) has the molecular formula C8H9ClO4S and a molecular weight of 236.68 g/mol. Its IUPAC name is 3-(3-chloro-1,2-dihydroxypropyl)thiophene-2-carboxylic acid.

Molecular Properties

Compound Name3-(3-chloro-1,2-dihydroxypropyl)thiophene-2-carboxylic acid
PubChem CID171861619
Molecular FormulaC8H9ClO4S
Molecular Weight236.68 g/mol
Exact Mass235.99
IUPAC Name3-(3-chloro-1,2-dihydroxypropyl)thiophene-2-carboxylic acid
SMILESO=C(O)c1sccc1C(O)C(O)CCl
InChIInChI=1S/C8H9ClO4S/c9-3-5(10)6(11)4-1-2-14-7(4)8(12)13/h1-2,5-6,10-11H,3H2,(H,12,13)
InChIKeyJELCMKYMXIKKEQ-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

3-(3-amino-1,2-dihydroxypropyl)thiophene-2-carboxylic acid
CID 170827636
4-chloro-2-(3-chloro-1,2-dihydroxypropyl)benzoic acid
CID 171862312
3-(3,3-dimethylbutan-2-yl)thiophene-2-carboxylic acid
CID 165454289
2-(3-chloro-1,2-dihydroxypropyl)-4-fluorobenzoic acid
CID 171862314
5-(3-chloro-1,2-dihydroxypropyl)thiophene-2-carboxylic acid
CID 171861620
2-(3-chloro-1,2-dihydroxypropyl)-5-(trifluoromethyl)benzoic acid
CID 171862978
(1R,2R)-3-chloro-1-phenylpropane-1,2-diol
CID 129404895
3-chloro-1-(2-methylphenyl)propane-1,2-diol
CID 171861461
ethane;3-ethylthiophene-2-carboxylic acid
CID 142472678
2-[4-(3-chloro-1,2-dihydroxypropyl)phenyl]acetic acid
CID 171862336
3-[1-(diethylamino)-1-oxopropan-2-yl]oxythiophene-2-carboxylic acid
CID 63338401
methyl 3-[1,2-dihydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]thiophene-2-carboxylate
CID 171884696

Frequently Asked Questions

What is the IUPAC name of 3-(3-chloro-1,2-dihydroxypropyl)thiophene-2-carboxylic acid?
The IUPAC name of 3-(3-chloro-1,2-dihydroxypropyl)thiophene-2-carboxylic acid (CID 171861619) is 3-(3-chloro-1,2-dihydroxypropyl)thiophene-2-carboxylic acid.
What is the SMILES notation for 3-(3-chloro-1,2-dihydroxypropyl)thiophene-2-carboxylic acid?
The canonical SMILES for 3-(3-chloro-1,2-dihydroxypropyl)thiophene-2-carboxylic acid is O=C(O)c1sccc1C(O)C(O)CCl.
What is the InChIKey of 3-(3-chloro-1,2-dihydroxypropyl)thiophene-2-carboxylic acid?
The InChIKey is JELCMKYMXIKKEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9ClO4S/c9-3-5(10)6(11)4-1-2-14-7(4)8(12)13/h1-2,5-6,10-11H,3H2,(H,12,13).
What are the key properties of 3-(3-chloro-1,2-dihydroxypropyl)thiophene-2-carboxylic acid?
3-(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 3-(3-chloro-1,2-dihydroxypropyl)thiophene-2-carboxylic acid is sourced from PubChem (CID 171861619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).