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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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).