2-[1-[(5-methoxycarbonyl-4-methylfuran-2-yl)methylsulfanylmethyl]cyclopropyl]acetic acid

C14H18O5S — CID 65441726

IUPAC2-[1-[(5-methoxycarbonyl-4-methylfuran-2-yl)methylsulfanylmethyl]cyclopropyl]acetic acid
SMILESCOC(=O)c1oc(CSCC2(CC(=O)O)CC2)cc1C
InChIInChI=1S/C14H18O5S/c1-9-5-10(19-12(9)13(17)18-2)7-20-8-14(3-4-14)6-11(15)16/h5H,3-4,6-8H2,1-2H3,(H,15,16)
InChIKeyJTOWBXQBRBXOIL-UHFFFAOYSA-N
MW298.36 g/mol
LogP2.86
Rot. Bonds7

About 2-[1-[(5-methoxycarbonyl-4-methylfuran-2-yl)methylsulfanylmethyl]cyclopropyl]acetic acid

2-[1-[(5-methoxycarbonyl-4-methylfuran-2-yl)methylsulfanylmethyl]cyclopropyl]acetic acid (PubChem CID 65441726) has the molecular formula C14H18O5S and a molecular weight of 298.36 g/mol. Its IUPAC name is 2-[1-[(5-methoxycarbonyl-4-methylfuran-2-yl)methylsulfanylmethyl]cyclopropyl]acetic acid.

Molecular Properties

Compound Name2-[1-[(5-methoxycarbonyl-4-methylfuran-2-yl)methylsulfanylmethyl]cyclopropyl]acetic acid
PubChem CID65441726
Molecular FormulaC14H18O5S
Molecular Weight298.36 g/mol
Exact Mass298.09
IUPAC Name2-[1-[(5-methoxycarbonyl-4-methylfuran-2-yl)methylsulfanylmethyl]cyclopropyl]acetic acid
SMILESCOC(=O)c1oc(CSCC2(CC(=O)O)CC2)cc1C
InChIInChI=1S/C14H18O5S/c1-9-5-10(19-12(9)13(17)18-2)7-20-8-14(3-4-14)6-11(15)16/h5H,3-4,6-8H2,1-2H3,(H,15,16)
InChIKeyJTOWBXQBRBXOIL-UHFFFAOYSA-N
XLogP2.86
TPSA76.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.36
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

5-{[(4-Acetyl-2,5-dimethyl-3-furyl)methylthio]methyl}furan-2-carboxylic acid
CID 602926
2-{[(5-Carboxyfuran-2-yl)methyl]sulfanyl}butanedioic acid
CID 660371
5-[(Butylsulfanyl)methyl]furan-2-carboxylic acid
CID 1939399
4-({[(2-Carboxy-3-furyl)methyl]thio}methyl)-5-methyl-2-furoic acid
CID 877434
5-{[(Carboxymethyl)sulfanyl]methyl}furan-2-carboxylic acid
CID 580398
5-Benzylsulfanylmethyl-furan-2-carboxylic acid
CID 740365
5-{[(2-Fluorobenzyl)thio]methyl}-2-furoic acid
CID 3244640
4,4'-(Thiobis(methylene))bis(5-methylfuran-2-carboxylic acid)
CID 823818
5-[(Methylthio)methyl]-2-furoic acid
CID 2080982
4-{[(2-Carboxy-2-methylethyl)sulfanyl]methyl}-5-methylfuran-2-carboxylic acid
CID 25190437
Dimethyl 5,5'-(thiodimethylene)di-2-furoate
CID 2118663
Methyl 5-{[(2-methylphenyl)thio]methyl}-2-furoate
CID 3238793

Frequently Asked Questions

What is the IUPAC name of 2-[1-[(5-methoxycarbonyl-4-methylfuran-2-yl)methylsulfanylmethyl]cyclopropyl]acetic acid?
The IUPAC name of 2-[1-[(5-methoxycarbonyl-4-methylfuran-2-yl)methylsulfanylmethyl]cyclopropyl]acetic acid (CID 65441726) is 2-[1-[(5-methoxycarbonyl-4-methylfuran-2-yl)methylsulfanylmethyl]cyclopropyl]acetic acid.
What is the SMILES notation for 2-[1-[(5-methoxycarbonyl-4-methylfuran-2-yl)methylsulfanylmethyl]cyclopropyl]acetic acid?
The canonical SMILES for 2-[1-[(5-methoxycarbonyl-4-methylfuran-2-yl)methylsulfanylmethyl]cyclopropyl]acetic acid is COC(=O)c1oc(CSCC2(CC(=O)O)CC2)cc1C.
What is the InChIKey of 2-[1-[(5-methoxycarbonyl-4-methylfuran-2-yl)methylsulfanylmethyl]cyclopropyl]acetic acid?
The InChIKey is JTOWBXQBRBXOIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18O5S/c1-9-5-10(19-12(9)13(17)18-2)7-20-8-14(3-4-14)6-11(15)16/h5H,3-4,6-8H2,1-2H3,(H,15,16).
What are the key properties of 2-[1-[(5-methoxycarbonyl-4-methylfuran-2-yl)methylsulfanylmethyl]cyclopropyl]acetic acid?
2-[1-[(5-methoxycarbonyl-4-methylfuran-2-yl)methylsulfanylmethyl]cyclopropyl]acetic acid has a molecular weight of 298.36 g/mol, XLogP of 2.86, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[(5-methoxycarbonyl-4-methylfuran-2-yl)methylsulfanylmethyl]cyclopropyl]acetic acid is sourced from PubChem (CID 65441726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).