methyl 3-(5-bromofuran-2-yl)-4-(1,3-dithiolan-2-ylidene)-2-methylidene-5-oxohexanoate

C15H15BrO4S2 — CID 134836515

IUPACmethyl 3-(5-bromofuran-2-yl)-4-(1,3-dithiolan-2-ylidene)-2-methylidene-5-oxohexanoate
SMILESC=C(C(=O)OC)C(C(C(C)=O)=C1SCCS1)c1ccc(Br)o1
InChIInChI=1S/C15H15BrO4S2/c1-8(14(18)19-3)12(10-4-5-11(16)20-10)13(9(2)17)15-21-6-7-22-15/h4-5,12H,1,6-7H2,2-3H3
InChIKeySAHSTIZSDXXTBF-UHFFFAOYSA-N
MW403.32 g/mol
LogP4.14
Rot. Bonds5

About methyl 3-(5-bromofuran-2-yl)-4-(1,3-dithiolan-2-ylidene)-2-methylidene-5-oxohexanoate

methyl 3-(5-bromofuran-2-yl)-4-(1,3-dithiolan-2-ylidene)-2-methylidene-5-oxohexanoate (PubChem CID 134836515) has the molecular formula C15H15BrO4S2 and a molecular weight of 403.32 g/mol. Its IUPAC name is methyl 3-(5-bromofuran-2-yl)-4-(1,3-dithiolan-2-ylidene)-2-methylidene-5-oxohexanoate.

Molecular Properties

Compound Namemethyl 3-(5-bromofuran-2-yl)-4-(1,3-dithiolan-2-ylidene)-2-methylidene-5-oxohexanoate
PubChem CID134836515
Molecular FormulaC15H15BrO4S2
Molecular Weight403.32 g/mol
Exact Mass401.96
IUPAC Namemethyl 3-(5-bromofuran-2-yl)-4-(1,3-dithiolan-2-ylidene)-2-methylidene-5-oxohexanoate
SMILESC=C(C(=O)OC)C(C(C(C)=O)=C1SCCS1)c1ccc(Br)o1
InChIInChI=1S/C15H15BrO4S2/c1-8(14(18)19-3)12(10-4-5-11(16)20-10)13(9(2)17)15-21-6-7-22-15/h4-5,12H,1,6-7H2,2-3H3
InChIKeySAHSTIZSDXXTBF-UHFFFAOYSA-N
XLogP4.14
TPSA56.51 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.32
LogP ≤ 54.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 3-(5-bromofuran-2-yl)-4-(1,3-dithiolan-2-ylidene)-2-methylidene-5-oxohexanoate?
The IUPAC name of methyl 3-(5-bromofuran-2-yl)-4-(1,3-dithiolan-2-ylidene)-2-methylidene-5-oxohexanoate (CID 134836515) is methyl 3-(5-bromofuran-2-yl)-4-(1,3-dithiolan-2-ylidene)-2-methylidene-5-oxohexanoate.
What is the SMILES notation for methyl 3-(5-bromofuran-2-yl)-4-(1,3-dithiolan-2-ylidene)-2-methylidene-5-oxohexanoate?
The canonical SMILES for methyl 3-(5-bromofuran-2-yl)-4-(1,3-dithiolan-2-ylidene)-2-methylidene-5-oxohexanoate is C=C(C(=O)OC)C(C(C(C)=O)=C1SCCS1)c1ccc(Br)o1.
What is the InChIKey of methyl 3-(5-bromofuran-2-yl)-4-(1,3-dithiolan-2-ylidene)-2-methylidene-5-oxohexanoate?
The InChIKey is SAHSTIZSDXXTBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15BrO4S2/c1-8(14(18)19-3)12(10-4-5-11(16)20-10)13(9(2)17)15-21-6-7-22-15/h4-5,12H,1,6-7H2,2-3H3.
What are the key properties of methyl 3-(5-bromofuran-2-yl)-4-(1,3-dithiolan-2-ylidene)-2-methylidene-5-oxohexanoate?
methyl 3-(5-bromofuran-2-yl)-4-(1,3-dithiolan-2-ylidene)-2-methylidene-5-oxohexanoate has a molecular weight of 403.32 g/mol, XLogP of 4.14, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(5-bromofuran-2-yl)-4-(1,3-dithiolan-2-ylidene)-2-methylidene-5-oxohexanoate is sourced from PubChem (CID 134836515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).