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

C9H12O4S — CID 66113807

IUPAC2-(3-hydroxypropylsulfanylmethyl)furan-3-carboxylic acid
SMILESO=C(O)c1ccoc1CSCCCO
InChIInChI=1S/C9H12O4S/c10-3-1-5-14-6-8-7(9(11)12)2-4-13-8/h2,4,10H,1,3,5-6H2,(H,11,12)
InChIKeyNKEDHPSETPDATQ-UHFFFAOYSA-N
MW216.26 g/mol
LogP1.59
Rot. Bonds6

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

2-(3-hydroxypropylsulfanylmethyl)furan-3-carboxylic acid (PubChem CID 66113807) has the molecular formula C9H12O4S and a molecular weight of 216.26 g/mol. Its IUPAC name is 2-(3-hydroxypropylsulfanylmethyl)furan-3-carboxylic acid.

Molecular Properties

Compound Name2-(3-hydroxypropylsulfanylmethyl)furan-3-carboxylic acid
PubChem CID66113807
Molecular FormulaC9H12O4S
Molecular Weight216.26 g/mol
Exact Mass216.05
IUPAC Name2-(3-hydroxypropylsulfanylmethyl)furan-3-carboxylic acid
SMILESO=C(O)c1ccoc1CSCCCO
InChIInChI=1S/C9H12O4S/c10-3-1-5-14-6-8-7(9(11)12)2-4-13-8/h2,4,10H,1,3,5-6H2,(H,11,12)
InChIKeyNKEDHPSETPDATQ-UHFFFAOYSA-N
XLogP1.59
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.26
LogP ≤ 51.59
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

2-Methyl-3-furoic acid
CID 244756
5-({2-[(4-Carboxy-5-methyl(2-furyl))methylthio]ethylthio}methyl)-2-methylfuran-3-carboxylic acid
CID 1901514
2-Methyl-5-{[(tetrahydro-2-furanylmethyl)thio]methyl}-3-furoic acid
CID 2859804
5-[(4-Carboxy-5-methylfuran-2-yl)methylsulfanylmethyl]-2-methylfuran-3-carboxylic acid
CID 677674
Furanoterpene deriv C6 (coll)
CID 21637491
Methyl 2-methylfuran-3-carboxylate
CID 80237
Ethyl 2-Methyl-3-furoate
CID 261900
2-(1,3-Dithiolan-2-ylidene)-5-(2-furyl)-3-oxo-4-pentenoic acid
CID 708372
(E)-5-(3-hydroxy-2-methylprop-1-en-1-yl)-2-methylfuran-3-carboxylic acid
CID 738355
5-[(1E,5E)-2,6-dimethylocta-1,5,7-trienyl]furan-3-carboxylic acid
CID 6382798
5-{[(3-Carboxy-5-methyl(2-furyl))methylthio]methyl}-2-methylfuran-3-carboxylic acid
CID 677672
(2E)-3-(4-(methoxycarbonyl)-5-methylfuran-2-yl)prop-2-enoic acid
CID 9102272

Frequently Asked Questions

What is the IUPAC name of 2-(3-hydroxypropylsulfanylmethyl)furan-3-carboxylic acid?
The IUPAC name of 2-(3-hydroxypropylsulfanylmethyl)furan-3-carboxylic acid (CID 66113807) is 2-(3-hydroxypropylsulfanylmethyl)furan-3-carboxylic acid.
What is the SMILES notation for 2-(3-hydroxypropylsulfanylmethyl)furan-3-carboxylic acid?
The canonical SMILES for 2-(3-hydroxypropylsulfanylmethyl)furan-3-carboxylic acid is O=C(O)c1ccoc1CSCCCO.
What is the InChIKey of 2-(3-hydroxypropylsulfanylmethyl)furan-3-carboxylic acid?
The InChIKey is NKEDHPSETPDATQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12O4S/c10-3-1-5-14-6-8-7(9(11)12)2-4-13-8/h2,4,10H,1,3,5-6H2,(H,11,12).
What are the key properties of 2-(3-hydroxypropylsulfanylmethyl)furan-3-carboxylic acid?
2-(3-hydroxypropylsulfanylmethyl)furan-3-carboxylic acid has a molecular weight of 216.26 g/mol, XLogP of 1.59, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-hydroxypropylsulfanylmethyl)furan-3-carboxylic acid is sourced from PubChem (CID 66113807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).