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

C12H18O3S — CID 112726651

IUPACmethyl 5-(1-butylsulfanylethyl)furan-2-carboxylate
SMILESCCCCSC(C)c1ccc(C(=O)OC)o1
InChIInChI=1S/C12H18O3S/c1-4-5-8-16-9(2)10-6-7-11(15-10)12(13)14-3/h6-7,9H,4-5,8H2,1-3H3
InChIKeySUFFBLCQEXEVIX-UHFFFAOYSA-N
MW242.34 g/mol
LogP3.66
Rot. Bonds6

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

methyl 5-(1-butylsulfanylethyl)furan-2-carboxylate (PubChem CID 112726651) has the molecular formula C12H18O3S and a molecular weight of 242.34 g/mol. Its IUPAC name is methyl 5-(1-butylsulfanylethyl)furan-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-(1-butylsulfanylethyl)furan-2-carboxylate
PubChem CID112726651
Molecular FormulaC12H18O3S
Molecular Weight242.34 g/mol
Exact Mass242.10
IUPAC Namemethyl 5-(1-butylsulfanylethyl)furan-2-carboxylate
SMILESCCCCSC(C)c1ccc(C(=O)OC)o1
InChIInChI=1S/C12H18O3S/c1-4-5-8-16-9(2)10-6-7-11(15-10)12(13)14-3/h6-7,9H,4-5,8H2,1-3H3
InChIKeySUFFBLCQEXEVIX-UHFFFAOYSA-N
XLogP3.66
TPSA39.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.34
LogP ≤ 53.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl 5-(1-propylsulfanylethyl)furan-2-carboxylate
CID 79083901
methyl 5-[1-[butyl(methyl)amino]ethyl]furan-2-carboxylate
CID 112726846
methyl 5-(1-octan-2-yloxyethyl)furan-2-carboxylate
CID 79084503
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
5-[1-(3-aminopropylsulfanyl)ethyl]furan-2-carboxylic acid
CID 79083738
methyl 5-[1-(3-ethylpentan-3-ylamino)ethyl]furan-2-carboxylate
CID 103253848
methyl 5-[1-[[2-(methylamino)-2-oxoethyl]-propylamino]ethyl]furan-2-carboxylate
CID 79090923
methyl 5-[1-[[2-(dimethylamino)-2-oxoethyl]-propylamino]ethyl]furan-2-carboxylate
CID 79084995
[(1S)-1-(5-methoxycarbonylfuran-2-yl)ethyl]-trimethylazanium
CID 919267

Frequently Asked Questions

What is the IUPAC name of methyl 5-(1-butylsulfanylethyl)furan-2-carboxylate?
The IUPAC name of methyl 5-(1-butylsulfanylethyl)furan-2-carboxylate (CID 112726651) is methyl 5-(1-butylsulfanylethyl)furan-2-carboxylate.
What is the SMILES notation for methyl 5-(1-butylsulfanylethyl)furan-2-carboxylate?
The canonical SMILES for methyl 5-(1-butylsulfanylethyl)furan-2-carboxylate is CCCCSC(C)c1ccc(C(=O)OC)o1.
What is the InChIKey of methyl 5-(1-butylsulfanylethyl)furan-2-carboxylate?
The InChIKey is SUFFBLCQEXEVIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18O3S/c1-4-5-8-16-9(2)10-6-7-11(15-10)12(13)14-3/h6-7,9H,4-5,8H2,1-3H3.
What are the key properties of methyl 5-(1-butylsulfanylethyl)furan-2-carboxylate?
methyl 5-(1-butylsulfanylethyl)furan-2-carboxylate has a molecular weight of 242.34 g/mol, XLogP of 3.66, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-(1-butylsulfanylethyl)furan-2-carboxylate is sourced from PubChem (CID 112726651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).