methyl 5-(1-propylsulfanylethyl)furan-2-carboxylate

C11H16O3S — CID 79083901

IUPACmethyl 5-(1-propylsulfanylethyl)furan-2-carboxylate
SMILESCCCSC(C)c1ccc(C(=O)OC)o1
InChIInChI=1S/C11H16O3S/c1-4-7-15-8(2)9-5-6-10(14-9)11(12)13-3/h5-6,8H,4,7H2,1-3H3
InChIKeyCMMKBMIJKRTAIP-UHFFFAOYSA-N
MW228.31 g/mol
LogP3.27
Rot. Bonds5

About methyl 5-(1-propylsulfanylethyl)furan-2-carboxylate

methyl 5-(1-propylsulfanylethyl)furan-2-carboxylate (PubChem CID 79083901) has the molecular formula C11H16O3S and a molecular weight of 228.31 g/mol. Its IUPAC name is methyl 5-(1-propylsulfanylethyl)furan-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-(1-propylsulfanylethyl)furan-2-carboxylate
PubChem CID79083901
Molecular FormulaC11H16O3S
Molecular Weight228.31 g/mol
Exact Mass228.08
IUPAC Namemethyl 5-(1-propylsulfanylethyl)furan-2-carboxylate
SMILESCCCSC(C)c1ccc(C(=O)OC)o1
InChIInChI=1S/C11H16O3S/c1-4-7-15-8(2)9-5-6-10(14-9)11(12)13-3/h5-6,8H,4,7H2,1-3H3
InChIKeyCMMKBMIJKRTAIP-UHFFFAOYSA-N
XLogP3.27
TPSA39.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.31
LogP ≤ 53.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 5-(1-butylsulfanylethyl)furan-2-carboxylate
CID 112726651
methyl 5-[1-[butyl(methyl)amino]ethyl]furan-2-carboxylate
CID 112726846
methyl 5-[1-[(2-amino-2-oxoethyl)-ethylamino]ethyl]furan-2-carboxylate
CID 103102938
methyl 5-[(1R)-1-hydroxypropyl]furan-2-carboxylate
CID 82758761
methyl 5-(1-chloroethyl)furan-2-carboxylate
CID 43810601
methyl 5-[1-(2-hydroxyphenyl)sulfanylethyl]furan-2-carboxylate
CID 79083735
methyl 5-(1-octan-2-yloxyethyl)furan-2-carboxylate
CID 79084503
methyl 5-[1-(3-ethylpentan-3-ylamino)ethyl]furan-2-carboxylate
CID 103253848
methyl 5-[1-[[2-(dimethylamino)-2-oxoethyl]-propylamino]ethyl]furan-2-carboxylate
CID 79084995
methyl 5-[1-[[2-(methylamino)-2-oxoethyl]-propylamino]ethyl]furan-2-carboxylate
CID 79090923
[(1S)-1-(5-methoxycarbonylfuran-2-yl)ethyl]-trimethylazanium
CID 919267
methyl 5-(1-hydroxy-4-methylpentyl)furan-2-carboxylate
CID 106947046

Frequently Asked Questions

What is the IUPAC name of methyl 5-(1-propylsulfanylethyl)furan-2-carboxylate?
The IUPAC name of methyl 5-(1-propylsulfanylethyl)furan-2-carboxylate (CID 79083901) is methyl 5-(1-propylsulfanylethyl)furan-2-carboxylate.
What is the SMILES notation for methyl 5-(1-propylsulfanylethyl)furan-2-carboxylate?
The canonical SMILES for methyl 5-(1-propylsulfanylethyl)furan-2-carboxylate is CCCSC(C)c1ccc(C(=O)OC)o1.
What is the InChIKey of methyl 5-(1-propylsulfanylethyl)furan-2-carboxylate?
The InChIKey is CMMKBMIJKRTAIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16O3S/c1-4-7-15-8(2)9-5-6-10(14-9)11(12)13-3/h5-6,8H,4,7H2,1-3H3.
What are the key properties of methyl 5-(1-propylsulfanylethyl)furan-2-carboxylate?
methyl 5-(1-propylsulfanylethyl)furan-2-carboxylate has a molecular weight of 228.31 g/mol, XLogP of 3.27, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-(1-propylsulfanylethyl)furan-2-carboxylate is sourced from PubChem (CID 79083901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).