2-[(5-methoxycarbonyl-4-methylfuran-2-yl)methylsulfanyl]butanoic acid

C12H16O5S — CID 105352993

IUPAC2-[(5-methoxycarbonyl-4-methylfuran-2-yl)methylsulfanyl]butanoic acid
SMILESCCC(SCc1cc(C)c(C(=O)OC)o1)C(=O)O
InChIInChI=1S/C12H16O5S/c1-4-9(11(13)14)18-6-8-5-7(2)10(17-8)12(15)16-3/h5,9H,4,6H2,1-3H3,(H,13,14)
InChIKeyKMBWJOICFTVKKV-UHFFFAOYSA-N
MW272.32 g/mol
LogP2.47
Rot. Bonds6

About 2-[(5-methoxycarbonyl-4-methylfuran-2-yl)methylsulfanyl]butanoic acid

2-[(5-methoxycarbonyl-4-methylfuran-2-yl)methylsulfanyl]butanoic acid (PubChem CID 105352993) has the molecular formula C12H16O5S and a molecular weight of 272.32 g/mol. Its IUPAC name is 2-[(5-methoxycarbonyl-4-methylfuran-2-yl)methylsulfanyl]butanoic acid.

Molecular Properties

Compound Name2-[(5-methoxycarbonyl-4-methylfuran-2-yl)methylsulfanyl]butanoic acid
PubChem CID105352993
Molecular FormulaC12H16O5S
Molecular Weight272.32 g/mol
Exact Mass272.07
IUPAC Name2-[(5-methoxycarbonyl-4-methylfuran-2-yl)methylsulfanyl]butanoic acid
SMILESCCC(SCc1cc(C)c(C(=O)OC)o1)C(=O)O
InChIInChI=1S/C12H16O5S/c1-4-9(11(13)14)18-6-8-5-7(2)10(17-8)12(15)16-3/h5,9H,4,6H2,1-3H3,(H,13,14)
InChIKeyKMBWJOICFTVKKV-UHFFFAOYSA-N
XLogP2.47
TPSA76.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.32
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(2R)-2-amino-3-[(5-methoxycarbonyl-4-methylfuran-2-yl)methylsulfanyl]propanoic acid
CID 61141253
methyl 5-[(2-amino-5-methylphenyl)sulfanylmethyl]-3-methylfuran-2-carboxylate
CID 79143155
2-[(5-methylfuran-2-yl)methylsulfanyl]butanoic acid
CID 105352651
methyl 5-[(2-amino-5-chlorophenyl)sulfanylmethyl]-3-methylfuran-2-carboxylate
CID 79528501
methyl 5-[(2-amino-5-methoxyphenyl)sulfanylmethyl]-3-methylfuran-2-carboxylate
CID 79512980
2-[1-[(5-methoxycarbonyl-4-methylfuran-2-yl)methylsulfanylmethyl]cyclopropyl]acetic acid
CID 65441726
methyl 5-[(4-amino-2-methoxyphenyl)sulfanylmethyl]-3-methylfuran-2-carboxylate
CID 79836506
methyl 5-(3-ethylsulfanylpropanoyloxymethyl)-3-methylfuran-2-carboxylate
CID 56806325
methyl 5-[[ethyl(2-hydroxyethyl)amino]methyl]-3-methylfuran-2-carboxylate
CID 60762881
methyl 5-[[3-hydroxybutyl(methyl)amino]methyl]-3-methylfuran-2-carboxylate
CID 111488799
methyl 5-[[5-(hydroxymethyl)-1-methylimidazol-2-yl]sulfanylmethyl]-3-methylfuran-2-carboxylate
CID 66149831
methyl 5-[(1R)-1-chloroethyl]-3-methylfuran-2-carboxylate
CID 96581725

Frequently Asked Questions

What is the IUPAC name of 2-[(5-methoxycarbonyl-4-methylfuran-2-yl)methylsulfanyl]butanoic acid?
The IUPAC name of 2-[(5-methoxycarbonyl-4-methylfuran-2-yl)methylsulfanyl]butanoic acid (CID 105352993) is 2-[(5-methoxycarbonyl-4-methylfuran-2-yl)methylsulfanyl]butanoic acid.
What is the SMILES notation for 2-[(5-methoxycarbonyl-4-methylfuran-2-yl)methylsulfanyl]butanoic acid?
The canonical SMILES for 2-[(5-methoxycarbonyl-4-methylfuran-2-yl)methylsulfanyl]butanoic acid is CCC(SCc1cc(C)c(C(=O)OC)o1)C(=O)O.
What is the InChIKey of 2-[(5-methoxycarbonyl-4-methylfuran-2-yl)methylsulfanyl]butanoic acid?
The InChIKey is KMBWJOICFTVKKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16O5S/c1-4-9(11(13)14)18-6-8-5-7(2)10(17-8)12(15)16-3/h5,9H,4,6H2,1-3H3,(H,13,14).
What are the key properties of 2-[(5-methoxycarbonyl-4-methylfuran-2-yl)methylsulfanyl]butanoic acid?
2-[(5-methoxycarbonyl-4-methylfuran-2-yl)methylsulfanyl]butanoic acid has a molecular weight of 272.32 g/mol, XLogP of 2.47, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-methoxycarbonyl-4-methylfuran-2-yl)methylsulfanyl]butanoic acid is sourced from PubChem (CID 105352993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).