5-(2,3-dihydroxypropylsulfanylmethyl)-3-methylfuran-2-carboxylic acid

C10H14O5S — CID 79682253

IUPAC5-(2,3-dihydroxypropylsulfanylmethyl)-3-methylfuran-2-carboxylic acid
SMILESCc1cc(CSCC(O)CO)oc1C(=O)O
InChIInChI=1S/C10H14O5S/c1-6-2-8(15-9(6)10(13)14)5-16-4-7(12)3-11/h2,7,11-12H,3-5H2,1H3,(H,13,14)
InChIKeyDVQIUSOTUCOAPU-UHFFFAOYSA-N
MW246.28 g/mol
LogP0.87
Rot. Bonds6

About 5-(2,3-dihydroxypropylsulfanylmethyl)-3-methylfuran-2-carboxylic acid

5-(2,3-dihydroxypropylsulfanylmethyl)-3-methylfuran-2-carboxylic acid (PubChem CID 79682253) has the molecular formula C10H14O5S and a molecular weight of 246.28 g/mol. Its IUPAC name is 5-(2,3-dihydroxypropylsulfanylmethyl)-3-methylfuran-2-carboxylic acid.

Molecular Properties

Compound Name5-(2,3-dihydroxypropylsulfanylmethyl)-3-methylfuran-2-carboxylic acid
PubChem CID79682253
Molecular FormulaC10H14O5S
Molecular Weight246.28 g/mol
Exact Mass246.06
IUPAC Name5-(2,3-dihydroxypropylsulfanylmethyl)-3-methylfuran-2-carboxylic acid
SMILESCc1cc(CSCC(O)CO)oc1C(=O)O
InChIInChI=1S/C10H14O5S/c1-6-2-8(15-9(6)10(13)14)5-16-4-7(12)3-11/h2,7,11-12H,3-5H2,1H3,(H,13,14)
InChIKeyDVQIUSOTUCOAPU-UHFFFAOYSA-N
XLogP0.87
TPSA90.90 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.28
LogP ≤ 50.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

5-[(2-amino-2-methylpropyl)sulfanylmethyl]-3-methylfuran-2-carboxylic acid
CID 66229668
5-(benzylsulfanylmethyl)-3-methylfuran-2-carboxylic acid
CID 43620874
4-(2,3-dihydroxypropylsulfanylmethyl)-5-methylfuran-2-carboxylic acid
CID 79683440
3-methyl-5-[(3-methylphenyl)methylsulfanylmethyl]furan-2-carboxylic acid
CID 55112831
(2R)-2-amino-3-[(5-methoxycarbonyl-4-methylfuran-2-yl)methylsulfanyl]propanoic acid
CID 61141253
5-[(3-hydroxy-2-methylpropyl)sulfanylmethyl]-2-methylfuran-3-carboxylic acid
CID 66105718
5-[(hydroxyamino)methyl]-3-methylfuran-2-carboxylic acid
CID 103282683
5-[(2-amino-6-chlorophenyl)sulfanylmethyl]-3-methylfuran-2-carboxylic acid
CID 61319261
5-(ethylaminomethyl)-3-methylfuran-2-carboxylic acid
CID 103230364
3-methyl-5-(naphthalen-2-ylsulfanylmethyl)furan-2-carboxylic acid
CID 43620919
5-[(3-hydroxyphenyl)sulfanylmethyl]-3-methylfuran-2-carboxylic acid
CID 113430030
5-[(4-acetamidophenyl)sulfanylmethyl]-3-methylfuran-2-carboxylic acid
CID 43620880

Frequently Asked Questions

What is the IUPAC name of 5-(2,3-dihydroxypropylsulfanylmethyl)-3-methylfuran-2-carboxylic acid?
The IUPAC name of 5-(2,3-dihydroxypropylsulfanylmethyl)-3-methylfuran-2-carboxylic acid (CID 79682253) is 5-(2,3-dihydroxypropylsulfanylmethyl)-3-methylfuran-2-carboxylic acid.
What is the SMILES notation for 5-(2,3-dihydroxypropylsulfanylmethyl)-3-methylfuran-2-carboxylic acid?
The canonical SMILES for 5-(2,3-dihydroxypropylsulfanylmethyl)-3-methylfuran-2-carboxylic acid is Cc1cc(CSCC(O)CO)oc1C(=O)O.
What is the InChIKey of 5-(2,3-dihydroxypropylsulfanylmethyl)-3-methylfuran-2-carboxylic acid?
The InChIKey is DVQIUSOTUCOAPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14O5S/c1-6-2-8(15-9(6)10(13)14)5-16-4-7(12)3-11/h2,7,11-12H,3-5H2,1H3,(H,13,14).
What are the key properties of 5-(2,3-dihydroxypropylsulfanylmethyl)-3-methylfuran-2-carboxylic acid?
5-(2,3-dihydroxypropylsulfanylmethyl)-3-methylfuran-2-carboxylic acid has a molecular weight of 246.28 g/mol, XLogP of 0.87, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2,3-dihydroxypropylsulfanylmethyl)-3-methylfuran-2-carboxylic acid is sourced from PubChem (CID 79682253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).