methyl 5-(2,2-dimethylpropylsulfanylmethyl)furan-2-carboxylate

C12H18O3S — CID 21060435

IUPACmethyl 5-(2,2-dimethylpropylsulfanylmethyl)furan-2-carboxylate
SMILESCOC(=O)c1ccc(CSCC(C)(C)C)o1
InChIInChI=1S/C12H18O3S/c1-12(2,3)8-16-7-9-5-6-10(15-9)11(13)14-4/h5-6H,7-8H2,1-4H3
InChIKeyNUGSXUYTPKSMLN-UHFFFAOYSA-N
MW242.34 g/mol
LogP3.35
Rot. Bonds4

About methyl 5-(2,2-dimethylpropylsulfanylmethyl)furan-2-carboxylate

methyl 5-(2,2-dimethylpropylsulfanylmethyl)furan-2-carboxylate (PubChem CID 21060435) has the molecular formula C12H18O3S and a molecular weight of 242.34 g/mol. Its IUPAC name is methyl 5-(2,2-dimethylpropylsulfanylmethyl)furan-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-(2,2-dimethylpropylsulfanylmethyl)furan-2-carboxylate
PubChem CID21060435
Molecular FormulaC12H18O3S
Molecular Weight242.34 g/mol
Exact Mass242.10
IUPAC Namemethyl 5-(2,2-dimethylpropylsulfanylmethyl)furan-2-carboxylate
SMILESCOC(=O)c1ccc(CSCC(C)(C)C)o1
InChIInChI=1S/C12H18O3S/c1-12(2,3)8-16-7-9-5-6-10(15-9)11(13)14-4/h5-6H,7-8H2,1-4H3
InChIKeyNUGSXUYTPKSMLN-UHFFFAOYSA-N
XLogP3.35
TPSA39.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.34
LogP ≤ 53.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 5-[(4-chlorophenyl)methylsulfanylmethyl]furan-2-carboxylate
CID 112778806
methyl 5-[[(3-hydroxy-2-methylbutan-2-yl)amino]methyl]furan-2-carboxylate
CID 115908766
methyl 5-(methylaminomethyl)furan-2-carboxylate;hydrochloride
CID 86812264
methyl 5-[[N-(diaminomethylidene)carbamimidoyl]sulfanylmethyl]furan-2-carboxylate
CID 83083324
methyl 5-(ethoxymethyl)furan-2-carboxylate
CID 4193919
methyl 5-[[4-[(5-methoxycarbonylfuran-2-yl)methyl]piperazin-1-yl]methyl]furan-2-carboxylate
CID 652979
methyl 5-[(2-amino-3-methylphenyl)sulfanylmethyl]furan-2-carboxylate
CID 79146730
methyl 5-[(ethoxyamino)methyl]furan-2-carboxylate
CID 115279422
methyl 5-[[(2-methylcyclopropyl)amino]methyl]furan-2-carboxylate
CID 62396348
methyl 5-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanylmethyl)furan-2-carboxylate
CID 7457846
methyl 5-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]furan-2-carboxylate
CID 741349
methyl 5-[(4-methylquinolin-2-yl)sulfanylmethyl]furan-2-carboxylate
CID 2098683

Frequently Asked Questions

What is the IUPAC name of methyl 5-(2,2-dimethylpropylsulfanylmethyl)furan-2-carboxylate?
The IUPAC name of methyl 5-(2,2-dimethylpropylsulfanylmethyl)furan-2-carboxylate (CID 21060435) is methyl 5-(2,2-dimethylpropylsulfanylmethyl)furan-2-carboxylate.
What is the SMILES notation for methyl 5-(2,2-dimethylpropylsulfanylmethyl)furan-2-carboxylate?
The canonical SMILES for methyl 5-(2,2-dimethylpropylsulfanylmethyl)furan-2-carboxylate is COC(=O)c1ccc(CSCC(C)(C)C)o1.
What is the InChIKey of methyl 5-(2,2-dimethylpropylsulfanylmethyl)furan-2-carboxylate?
The InChIKey is NUGSXUYTPKSMLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18O3S/c1-12(2,3)8-16-7-9-5-6-10(15-9)11(13)14-4/h5-6H,7-8H2,1-4H3.
What are the key properties of methyl 5-(2,2-dimethylpropylsulfanylmethyl)furan-2-carboxylate?
methyl 5-(2,2-dimethylpropylsulfanylmethyl)furan-2-carboxylate has a molecular weight of 242.34 g/mol, XLogP of 3.35, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-(2,2-dimethylpropylsulfanylmethyl)furan-2-carboxylate is sourced from PubChem (CID 21060435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).