2-(1,2-dihydroxy-3-sulfanylpropyl)thiophene-3-carboxylic acid

C8H10O4S2 — CID 170819462

IUPAC2-(1,2-dihydroxy-3-sulfanylpropyl)thiophene-3-carboxylic acid
SMILESO=C(O)c1ccsc1C(O)C(O)CS
InChIInChI=1S/C8H10O4S2/c9-5(3-13)6(10)7-4(8(11)12)1-2-14-7/h1-2,5-6,9-10,13H,3H2,(H,11,12)
InChIKeyYSSBNDDBOJLFKB-UHFFFAOYSA-N
MW234.30 g/mol
LogP0.77
Rot. Bonds4

About 2-(1,2-dihydroxy-3-sulfanylpropyl)thiophene-3-carboxylic acid

2-(1,2-dihydroxy-3-sulfanylpropyl)thiophene-3-carboxylic acid (PubChem CID 170819462) has the molecular formula C8H10O4S2 and a molecular weight of 234.30 g/mol. Its IUPAC name is 2-(1,2-dihydroxy-3-sulfanylpropyl)thiophene-3-carboxylic acid.

Molecular Properties

Compound Name2-(1,2-dihydroxy-3-sulfanylpropyl)thiophene-3-carboxylic acid
PubChem CID170819462
Molecular FormulaC8H10O4S2
Molecular Weight234.30 g/mol
Exact Mass234.00
IUPAC Name2-(1,2-dihydroxy-3-sulfanylpropyl)thiophene-3-carboxylic acid
SMILESO=C(O)c1ccsc1C(O)C(O)CS
InChIInChI=1S/C8H10O4S2/c9-5(3-13)6(10)7-4(8(11)12)1-2-14-7/h1-2,5-6,9-10,13H,3H2,(H,11,12)
InChIKeyYSSBNDDBOJLFKB-UHFFFAOYSA-N
XLogP0.77
TPSA77.76 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.30
LogP ≤ 50.77
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-(1,2-dihydroxy-3-sulfanylpropyl)-3-fluoropyridine-4-carboxylic acid
CID 170820304
2-[(3,5-dimethylphenyl)-hydroxymethyl]thiophene-3-carboxylic acid
CID 107432220
2-(1-amino-2-methylpropyl)thiophene-3-carboxylic acid
CID 154602976
2-[2-(tert-butylamino)-1-hydroxyethyl]thiophene-3-carboxylic acid
CID 107446443
5-chloro-2-(1,2-dihydroxy-3-sulfanylpropyl)benzoic acid
CID 170820156
2-[furan-2-yl(hydroxy)methyl]thiophene-3-carboxylic acid
CID 107432097
3-(1,2-dihydroxy-3-sulfanylpropyl)pyridine-4-carboxylic acid
CID 170819973
2-amino-4-(1,2-dihydroxy-3-sulfanylpropyl)benzoic acid
CID 170820344
3,4-dihydroxy-4-(3-methylthiophen-2-yl)butanoic acid
CID 171877069
2-(1,2-dihydroxy-3-sulfanylpropyl)-5-(trifluoromethyl)benzoic acid
CID 170820821
2-[(3-bromofuran-2-yl)-hydroxymethyl]thiophene-3-carboxylic acid
CID 107432708
2-[(4,5-dibromothiophen-2-yl)-hydroxymethyl]thiophene-3-carboxylic acid
CID 107432672

Frequently Asked Questions

What is the IUPAC name of 2-(1,2-dihydroxy-3-sulfanylpropyl)thiophene-3-carboxylic acid?
The IUPAC name of 2-(1,2-dihydroxy-3-sulfanylpropyl)thiophene-3-carboxylic acid (CID 170819462) is 2-(1,2-dihydroxy-3-sulfanylpropyl)thiophene-3-carboxylic acid.
What is the SMILES notation for 2-(1,2-dihydroxy-3-sulfanylpropyl)thiophene-3-carboxylic acid?
The canonical SMILES for 2-(1,2-dihydroxy-3-sulfanylpropyl)thiophene-3-carboxylic acid is O=C(O)c1ccsc1C(O)C(O)CS.
What is the InChIKey of 2-(1,2-dihydroxy-3-sulfanylpropyl)thiophene-3-carboxylic acid?
The InChIKey is YSSBNDDBOJLFKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10O4S2/c9-5(3-13)6(10)7-4(8(11)12)1-2-14-7/h1-2,5-6,9-10,13H,3H2,(H,11,12).
What are the key properties of 2-(1,2-dihydroxy-3-sulfanylpropyl)thiophene-3-carboxylic acid?
2-(1,2-dihydroxy-3-sulfanylpropyl)thiophene-3-carboxylic acid has a molecular weight of 234.30 g/mol, XLogP of 0.77, 4 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,2-dihydroxy-3-sulfanylpropyl)thiophene-3-carboxylic acid is sourced from PubChem (CID 170819462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).