4-(2,3-dihydroxypropylsulfanylmethyl)-5-methylfuran-2-carboxylic acid

C10H14O5S — CID 79683440

IUPAC4-(2,3-dihydroxypropylsulfanylmethyl)-5-methylfuran-2-carboxylic acid
SMILESCc1oc(C(=O)O)cc1CSCC(O)CO
InChIInChI=1S/C10H14O5S/c1-6-7(2-9(15-6)10(13)14)4-16-5-8(12)3-11/h2,8,11-12H,3-5H2,1H3,(H,13,14)
InChIKeyJBOXUXHVETUWQQ-UHFFFAOYSA-N
MW246.28 g/mol
LogP0.87
Rot. Bonds6

About 4-(2,3-dihydroxypropylsulfanylmethyl)-5-methylfuran-2-carboxylic acid

4-(2,3-dihydroxypropylsulfanylmethyl)-5-methylfuran-2-carboxylic acid (PubChem CID 79683440) has the molecular formula C10H14O5S and a molecular weight of 246.28 g/mol. Its IUPAC name is 4-(2,3-dihydroxypropylsulfanylmethyl)-5-methylfuran-2-carboxylic acid.

Molecular Properties

Compound Name4-(2,3-dihydroxypropylsulfanylmethyl)-5-methylfuran-2-carboxylic acid
PubChem CID79683440
Molecular FormulaC10H14O5S
Molecular Weight246.28 g/mol
Exact Mass246.06
IUPAC Name4-(2,3-dihydroxypropylsulfanylmethyl)-5-methylfuran-2-carboxylic acid
SMILESCc1oc(C(=O)O)cc1CSCC(O)CO
InChIInChI=1S/C10H14O5S/c1-6-7(2-9(15-6)10(13)14)4-16-5-8(12)3-11/h2,8,11-12H,3-5H2,1H3,(H,13,14)
InChIKeyJBOXUXHVETUWQQ-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

4-[2-[(5-carboxy-2-methylfuran-3-yl)methylsulfanyl]ethylsulfanylmethyl]-5-methylfuran-2-carboxylic acid
CID 21231587
4-(2-carboxyethylsulfanylmethyl)-5-methylfuran-2-carboxylic acid
CID 121230520
4-(3-hydroxybutan-2-ylsulfanylmethyl)-5-methylfuran-2-carboxylic acid
CID 107770126
5-methyl-4-(3-methylbutan-2-ylsulfanylmethyl)furan-2-carboxylic acid
CID 107746259
4-(4-hydroxybutan-2-ylsulfanylmethyl)-5-methylfuran-2-carboxylic acid
CID 66104366
4-[(3-acetyl-5-methylfuran-2-yl)methylsulfanylmethyl]-5-methylfuran-2-carboxylic acid
CID 90126077
5-(2,3-dihydroxypropylsulfanylmethyl)-3-methylfuran-2-carboxylic acid
CID 79682253
4-[(2-chlorophenyl)sulfanylmethyl]-5-methylfuran-2-carboxylic acid
CID 22687747
4-[(3-amino-2-methylphenyl)sulfanylmethyl]-5-methylfuran-2-carboxylic acid
CID 79143661
4-[(4-amino-2-chlorophenyl)sulfanylmethyl]-5-methylfuran-2-carboxylic acid
CID 55054156
4-(3-hydroxypropylsulfanylmethyl)-5-methylfuran-2-carbohydrazide
CID 66126413
4-[[(1,3-dihydroxy-2-methylpropan-2-yl)amino]methyl]-5-methylfuran-2-carboxylic acid
CID 103261487

Frequently Asked Questions

What is the IUPAC name of 4-(2,3-dihydroxypropylsulfanylmethyl)-5-methylfuran-2-carboxylic acid?
The IUPAC name of 4-(2,3-dihydroxypropylsulfanylmethyl)-5-methylfuran-2-carboxylic acid (CID 79683440) is 4-(2,3-dihydroxypropylsulfanylmethyl)-5-methylfuran-2-carboxylic acid.
What is the SMILES notation for 4-(2,3-dihydroxypropylsulfanylmethyl)-5-methylfuran-2-carboxylic acid?
The canonical SMILES for 4-(2,3-dihydroxypropylsulfanylmethyl)-5-methylfuran-2-carboxylic acid is Cc1oc(C(=O)O)cc1CSCC(O)CO.
What is the InChIKey of 4-(2,3-dihydroxypropylsulfanylmethyl)-5-methylfuran-2-carboxylic acid?
The InChIKey is JBOXUXHVETUWQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14O5S/c1-6-7(2-9(15-6)10(13)14)4-16-5-8(12)3-11/h2,8,11-12H,3-5H2,1H3,(H,13,14).
What are the key properties of 4-(2,3-dihydroxypropylsulfanylmethyl)-5-methylfuran-2-carboxylic acid?
4-(2,3-dihydroxypropylsulfanylmethyl)-5-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 4-(2,3-dihydroxypropylsulfanylmethyl)-5-methylfuran-2-carboxylic acid is sourced from PubChem (CID 79683440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).