3-[(3-methoxycarbonylfuran-2-yl)methylsulfanyl]propanoic acid

C10H12O5S — CID 43093018

IUPAC3-[(3-methoxycarbonylfuran-2-yl)methylsulfanyl]propanoic acid
SMILESCOC(=O)c1ccoc1CSCCC(=O)O
InChIInChI=1S/C10H12O5S/c1-14-10(13)7-2-4-15-8(7)6-16-5-3-9(11)12/h2,4H,3,5-6H2,1H3,(H,11,12)
InChIKeyZKESZHIMHIJBDI-UHFFFAOYSA-N
MW244.27 g/mol
LogP1.77
Rot. Bonds6

About 3-[(3-methoxycarbonylfuran-2-yl)methylsulfanyl]propanoic acid

3-[(3-methoxycarbonylfuran-2-yl)methylsulfanyl]propanoic acid (PubChem CID 43093018) has the molecular formula C10H12O5S and a molecular weight of 244.27 g/mol. Its IUPAC name is 3-[(3-methoxycarbonylfuran-2-yl)methylsulfanyl]propanoic acid.

Molecular Properties

Compound Name3-[(3-methoxycarbonylfuran-2-yl)methylsulfanyl]propanoic acid
PubChem CID43093018
Molecular FormulaC10H12O5S
Molecular Weight244.27 g/mol
Exact Mass244.04
IUPAC Name3-[(3-methoxycarbonylfuran-2-yl)methylsulfanyl]propanoic acid
SMILESCOC(=O)c1ccoc1CSCCC(=O)O
InChIInChI=1S/C10H12O5S/c1-14-10(13)7-2-4-15-8(7)6-16-5-3-9(11)12/h2,4H,3,5-6H2,1H3,(H,11,12)
InChIKeyZKESZHIMHIJBDI-UHFFFAOYSA-N
XLogP1.77
TPSA76.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.27
LogP ≤ 51.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(3-methoxycarbonylfuran-2-yl)methylazanium
CID 7022982
methyl 2-(1-aminopropan-2-ylsulfanylmethyl)furan-3-carboxylate
CID 66217884
methyl 2-propylfuran-3-carboxylate
CID 15686850
2-[2-[(3-methoxycarbonylfuran-2-yl)methylsulfanyl]-1,3-thiazol-4-yl]acetic acid
CID 60713045
2-[2-[(3-methoxycarbonylfuran-2-yl)methylsulfanyl]-4-methyl-1,3-thiazol-5-yl]acetic acid
CID 43352580
2-(3-hydroxypropylsulfanylmethyl)furan-3-carboxylic acid
CID 66113807
methyl 2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanylmethyl]furan-3-carboxylate
CID 43213432
methyl 2-[(4-amino-2-methylphenyl)sulfanylmethyl]furan-3-carboxylate
CID 43302927
2-(3-aminobutylsulfanylmethyl)furan-3-carbohydrazide
CID 66233707
methyl 2-(azepan-1-ylmethyl)furan-3-carboxylate
CID 51075342
methyl 2-hydroxyfuran-3-carboxylate
CID 137156283
methyl 2-[(1-propan-2-yltetrazol-5-yl)sulfanylmethyl]furan-3-carboxylate
CID 24620958

Frequently Asked Questions

What is the IUPAC name of 3-[(3-methoxycarbonylfuran-2-yl)methylsulfanyl]propanoic acid?
The IUPAC name of 3-[(3-methoxycarbonylfuran-2-yl)methylsulfanyl]propanoic acid (CID 43093018) is 3-[(3-methoxycarbonylfuran-2-yl)methylsulfanyl]propanoic acid.
What is the SMILES notation for 3-[(3-methoxycarbonylfuran-2-yl)methylsulfanyl]propanoic acid?
The canonical SMILES for 3-[(3-methoxycarbonylfuran-2-yl)methylsulfanyl]propanoic acid is COC(=O)c1ccoc1CSCCC(=O)O.
What is the InChIKey of 3-[(3-methoxycarbonylfuran-2-yl)methylsulfanyl]propanoic acid?
The InChIKey is ZKESZHIMHIJBDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12O5S/c1-14-10(13)7-2-4-15-8(7)6-16-5-3-9(11)12/h2,4H,3,5-6H2,1H3,(H,11,12).
What are the key properties of 3-[(3-methoxycarbonylfuran-2-yl)methylsulfanyl]propanoic acid?
3-[(3-methoxycarbonylfuran-2-yl)methylsulfanyl]propanoic acid has a molecular weight of 244.27 g/mol, XLogP of 1.77, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-methoxycarbonylfuran-2-yl)methylsulfanyl]propanoic acid is sourced from PubChem (CID 43093018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).