methyl (E)-2-methyl-4-(2-methylfuran-3-yl)sulfanylbut-2-enoate

C11H14O3S — CID 104922731

IUPACmethyl (E)-2-methyl-4-(2-methylfuran-3-yl)sulfanylbut-2-enoate
SMILESCOC(=O)/C(C)=C/CSc1ccoc1C
InChIInChI=1S/C11H14O3S/c1-8(11(12)13-3)5-7-15-10-4-6-14-9(10)2/h4-6H,7H2,1-3H3/b8-5+
InChIKeyVNBLROUVXNXTIE-VMPITWQZSA-N
MW226.30 g/mol
LogP2.80
Rot. Bonds4

About methyl (E)-2-methyl-4-(2-methylfuran-3-yl)sulfanylbut-2-enoate

methyl (E)-2-methyl-4-(2-methylfuran-3-yl)sulfanylbut-2-enoate (PubChem CID 104922731) has the molecular formula C11H14O3S and a molecular weight of 226.30 g/mol. Its IUPAC name is methyl (E)-2-methyl-4-(2-methylfuran-3-yl)sulfanylbut-2-enoate.

Molecular Properties

Compound Namemethyl (E)-2-methyl-4-(2-methylfuran-3-yl)sulfanylbut-2-enoate
PubChem CID104922731
Molecular FormulaC11H14O3S
Molecular Weight226.30 g/mol
Exact Mass226.07
IUPAC Namemethyl (E)-2-methyl-4-(2-methylfuran-3-yl)sulfanylbut-2-enoate
SMILESCOC(=O)/C(C)=C/CSc1ccoc1C
InChIInChI=1S/C11H14O3S/c1-8(11(12)13-3)5-7-15-10-4-6-14-9(10)2/h4-6H,7H2,1-3H3/b8-5+
InChIKeyVNBLROUVXNXTIE-VMPITWQZSA-N
XLogP2.80
TPSA39.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.30
LogP ≤ 52.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

methyl 4-(4-methoxyphenyl)sulfanyl-2-methylbut-2-enoate
CID 77076595
methyl 2-methyl-4-(3-methylbutylsulfanyl)but-2-enoate
CID 107746461
(Z)-3-methyl-4-(2-methylfuran-3-yl)sulfanylbut-2-enoic acid
CID 107779015
methyl 4-(1,3-benzoxazol-2-ylsulfanyl)-2-methylbut-2-enoate
CID 77074451
methyl 2-methyl-2-(methylamino)-3-(2-methylfuran-3-yl)sulfanylpropanoate
CID 107782218
methyl 3-(2-methylfuran-3-yl)sulfanylbutanoate
CID 107779007
methyl 2-methyl-4-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]but-2-enoate
CID 77074684
(2-methylfuran-3-yl)sulfanyl acetate
CID 174510836
methyl 4-(2-amino-6-chlorophenyl)sulfanyl-2-methylbut-2-enoate
CID 77076376
methyl 4-(2,3-dihydro-1H-inden-5-ylsulfanyl)-2-methylbut-2-enoate
CID 77075122
2-methyl-3-(2-methylfuran-3-yl)sulfanylpropanoic acid
CID 107779054
methyl 4-(3-aminopyrazin-2-yl)sulfanyl-2-methylbut-2-enoate
CID 106678057

Frequently Asked Questions

What is the IUPAC name of methyl (E)-2-methyl-4-(2-methylfuran-3-yl)sulfanylbut-2-enoate?
The IUPAC name of methyl (E)-2-methyl-4-(2-methylfuran-3-yl)sulfanylbut-2-enoate (CID 104922731) is methyl (E)-2-methyl-4-(2-methylfuran-3-yl)sulfanylbut-2-enoate.
What is the SMILES notation for methyl (E)-2-methyl-4-(2-methylfuran-3-yl)sulfanylbut-2-enoate?
The canonical SMILES for methyl (E)-2-methyl-4-(2-methylfuran-3-yl)sulfanylbut-2-enoate is COC(=O)/C(C)=C/CSc1ccoc1C.
What is the InChIKey of methyl (E)-2-methyl-4-(2-methylfuran-3-yl)sulfanylbut-2-enoate?
The InChIKey is VNBLROUVXNXTIE-VMPITWQZSA-N. The full InChI is InChI=1S/C11H14O3S/c1-8(11(12)13-3)5-7-15-10-4-6-14-9(10)2/h4-6H,7H2,1-3H3/b8-5+.
What are the key properties of methyl (E)-2-methyl-4-(2-methylfuran-3-yl)sulfanylbut-2-enoate?
methyl (E)-2-methyl-4-(2-methylfuran-3-yl)sulfanylbut-2-enoate has a molecular weight of 226.30 g/mol, XLogP of 2.80, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-2-methyl-4-(2-methylfuran-3-yl)sulfanylbut-2-enoate is sourced from PubChem (CID 104922731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).