3-(2-hydroxyethylsulfanylmethyl)furan-2-carboxylic acid

C8H10O4S — CID 43617356

IUPAC3-(2-hydroxyethylsulfanylmethyl)furan-2-carboxylic acid
SMILESO=C(O)c1occc1CSCCO
InChIInChI=1S/C8H10O4S/c9-2-4-13-5-6-1-3-12-7(6)8(10)11/h1,3,9H,2,4-5H2,(H,10,11)
InChIKeyBDJFMXMPVBSCDB-UHFFFAOYSA-N
MW202.23 g/mol
LogP1.20
Rot. Bonds5

About 3-(2-hydroxyethylsulfanylmethyl)furan-2-carboxylic acid

3-(2-hydroxyethylsulfanylmethyl)furan-2-carboxylic acid (PubChem CID 43617356) has the molecular formula C8H10O4S and a molecular weight of 202.23 g/mol. Its IUPAC name is 3-(2-hydroxyethylsulfanylmethyl)furan-2-carboxylic acid.

Molecular Properties

Compound Name3-(2-hydroxyethylsulfanylmethyl)furan-2-carboxylic acid
PubChem CID43617356
Molecular FormulaC8H10O4S
Molecular Weight202.23 g/mol
Exact Mass202.03
IUPAC Name3-(2-hydroxyethylsulfanylmethyl)furan-2-carboxylic acid
SMILESO=C(O)c1occc1CSCCO
InChIInChI=1S/C8H10O4S/c9-2-4-13-5-6-1-3-12-7(6)8(10)11/h1,3,9H,2,4-5H2,(H,10,11)
InChIKeyBDJFMXMPVBSCDB-UHFFFAOYSA-N
XLogP1.20
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.23
LogP ≤ 51.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-(pentylsulfanylmethyl)furan-2-carboxylic acid
CID 107746142
3-[(4-propan-2-ylphenyl)sulfanylmethyl]furan-2-carboxylic acid
CID 43132063
3-[(2-fluorophenyl)sulfanylmethyl]furan-2-carboxylic acid
CID 43131920
3-[(3-hydroxypropylamino)methyl]furan-2-carboxylic acid
CID 103238182
3-[(2,4-difluorophenyl)sulfanylmethyl]furan-2-carboxylic acid
CID 43244559
methyl 3-[[2-(hydrazinecarbonyl)furan-3-yl]methylsulfanyl]propanoate
CID 55213505
3-[(2-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]furan-2-carboxylic acid
CID 104602555
3-bromo-4-(2-hydroxyethylsulfanylmethyl)benzoic acid
CID 102765720
2-(3-hydroxypropylsulfanylmethyl)furan-3-carboxylic acid
CID 66113807
3-[3-[3-(2-carboxyfuran-3-yl)propoxy]propyl]furan-2-carboxylic acid
CID 173422535
3-(ethoxymethyl)furan-2-carboxylic acid
CID 43153128
3-[(4-amino-3-methylphenyl)sulfanylmethyl]furan-2-carboxylic acid
CID 79148353

Frequently Asked Questions

What is the IUPAC name of 3-(2-hydroxyethylsulfanylmethyl)furan-2-carboxylic acid?
The IUPAC name of 3-(2-hydroxyethylsulfanylmethyl)furan-2-carboxylic acid (CID 43617356) is 3-(2-hydroxyethylsulfanylmethyl)furan-2-carboxylic acid.
What is the SMILES notation for 3-(2-hydroxyethylsulfanylmethyl)furan-2-carboxylic acid?
The canonical SMILES for 3-(2-hydroxyethylsulfanylmethyl)furan-2-carboxylic acid is O=C(O)c1occc1CSCCO.
What is the InChIKey of 3-(2-hydroxyethylsulfanylmethyl)furan-2-carboxylic acid?
The InChIKey is BDJFMXMPVBSCDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10O4S/c9-2-4-13-5-6-1-3-12-7(6)8(10)11/h1,3,9H,2,4-5H2,(H,10,11).
What are the key properties of 3-(2-hydroxyethylsulfanylmethyl)furan-2-carboxylic acid?
3-(2-hydroxyethylsulfanylmethyl)furan-2-carboxylic acid has a molecular weight of 202.23 g/mol, XLogP of 1.20, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-hydroxyethylsulfanylmethyl)furan-2-carboxylic acid is sourced from PubChem (CID 43617356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).