5-[(1S)-1-chloroethyl]-2-methylfuran-3-carboxylic acid

C8H9ClO3 — CID 97307974

IUPAC5-[(1S)-1-chloroethyl]-2-methylfuran-3-carboxylic acid
SMILESCc1oc([C@H](C)Cl)cc1C(=O)O
InChIInChI=1S/C8H9ClO3/c1-4(9)7-3-6(8(10)11)5(2)12-7/h3-4H,1-2H3,(H,10,11)/t4-/m0/s1
InChIKeyPDEDLYSGKHGJNT-BYPYZUCNSA-N
MW188.61 g/mol
LogP2.59
Rot. Bonds2

About 5-[(1S)-1-chloroethyl]-2-methylfuran-3-carboxylic acid

5-[(1S)-1-chloroethyl]-2-methylfuran-3-carboxylic acid (PubChem CID 97307974) has the molecular formula C8H9ClO3 and a molecular weight of 188.61 g/mol. Its IUPAC name is 5-[(1S)-1-chloroethyl]-2-methylfuran-3-carboxylic acid.

Molecular Properties

Compound Name5-[(1S)-1-chloroethyl]-2-methylfuran-3-carboxylic acid
PubChem CID97307974
Molecular FormulaC8H9ClO3
Molecular Weight188.61 g/mol
Exact Mass188.02
IUPAC Name5-[(1S)-1-chloroethyl]-2-methylfuran-3-carboxylic acid
SMILESCc1oc([C@H](C)Cl)cc1C(=O)O
InChIInChI=1S/C8H9ClO3/c1-4(9)7-3-6(8(10)11)5(2)12-7/h3-4H,1-2H3,(H,10,11)/t4-/m0/s1
InChIKeyPDEDLYSGKHGJNT-BYPYZUCNSA-N
XLogP2.59
TPSA50.44 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.61
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

5-chloro-2-methylfuran-3-carboxylic acid
CID 18938015
2-methyl-5-(2-methylpropyl)furan-3-carboxylic acid
CID 844972
2-methyl-5-[(1R,2R,3R)-1,2,3,4-tetrahydroxybutyl]furan-3-carboxylic acid
CID 7129352
2-methyl-5-(3-methylbutylsulfinylmethyl)furan-3-carboxylic acid
CID 107753395
2-methyl-5-(4-methylphenyl)furan-3-carboxylic acid
CID 2794742
2-methyl-5-[[methyl(2-methylpropyl)amino]methyl]furan-3-carboxylic acid
CID 43477425
5-(3-hydroxybutan-2-ylsulfanylmethyl)-2-methylfuran-3-carboxylic acid
CID 107770104
2-methyl-5-[[methyl(3-methylbutan-2-yl)amino]methyl]furan-3-carboxylic acid
CID 43570316
2-methyl-5-[[2-methylpropyl(propan-2-yl)amino]methyl]furan-3-carboxylic acid
CID 54999877
2-methyl-5-[(4-methylpentanoylamino)methyl]furan-3-carboxylic acid
CID 54907438
5-[[1-(4-chlorophenyl)ethylamino]methyl]-2-methylfuran-3-carboxylic acid
CID 103244932
5-(2-chlorophenyl)-2-methylfuran-3-carboxylic acid
CID 4237243

Frequently Asked Questions

What is the IUPAC name of 5-[(1S)-1-chloroethyl]-2-methylfuran-3-carboxylic acid?
The IUPAC name of 5-[(1S)-1-chloroethyl]-2-methylfuran-3-carboxylic acid (CID 97307974) is 5-[(1S)-1-chloroethyl]-2-methylfuran-3-carboxylic acid.
What is the SMILES notation for 5-[(1S)-1-chloroethyl]-2-methylfuran-3-carboxylic acid?
The canonical SMILES for 5-[(1S)-1-chloroethyl]-2-methylfuran-3-carboxylic acid is Cc1oc([C@H](C)Cl)cc1C(=O)O.
What is the InChIKey of 5-[(1S)-1-chloroethyl]-2-methylfuran-3-carboxylic acid?
The InChIKey is PDEDLYSGKHGJNT-BYPYZUCNSA-N. The full InChI is InChI=1S/C8H9ClO3/c1-4(9)7-3-6(8(10)11)5(2)12-7/h3-4H,1-2H3,(H,10,11)/t4-/m0/s1.
What are the key properties of 5-[(1S)-1-chloroethyl]-2-methylfuran-3-carboxylic acid?
5-[(1S)-1-chloroethyl]-2-methylfuran-3-carboxylic acid has a molecular weight of 188.61 g/mol, XLogP of 2.59, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(1S)-1-chloroethyl]-2-methylfuran-3-carboxylic acid is sourced from PubChem (CID 97307974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).