methyl 2-[[5-bromo-3-[1-(1,3-dithiolan-2-ylidene)-2-oxopropyl]furan-2-yl]methyl]prop-2-enoate

C15H15BrO4S2 — CID 134836516

IUPACmethyl 2-[[5-bromo-3-[1-(1,3-dithiolan-2-ylidene)-2-oxopropyl]furan-2-yl]methyl]prop-2-enoate
SMILESC=C(Cc1oc(Br)cc1C(C(C)=O)=C1SCCS1)C(=O)OC
InChIInChI=1S/C15H15BrO4S2/c1-8(14(18)19-3)6-11-10(7-12(16)20-11)13(9(2)17)15-21-4-5-22-15/h7H,1,4-6H2,2-3H3
InChIKeyLXMNNSQXUMBRJY-UHFFFAOYSA-N
MW403.32 g/mol
LogP4.05
Rot. Bonds5

About methyl 2-[[5-bromo-3-[1-(1,3-dithiolan-2-ylidene)-2-oxopropyl]furan-2-yl]methyl]prop-2-enoate

methyl 2-[[5-bromo-3-[1-(1,3-dithiolan-2-ylidene)-2-oxopropyl]furan-2-yl]methyl]prop-2-enoate (PubChem CID 134836516) has the molecular formula C15H15BrO4S2 and a molecular weight of 403.32 g/mol. Its IUPAC name is methyl 2-[[5-bromo-3-[1-(1,3-dithiolan-2-ylidene)-2-oxopropyl]furan-2-yl]methyl]prop-2-enoate.

Molecular Properties

Compound Namemethyl 2-[[5-bromo-3-[1-(1,3-dithiolan-2-ylidene)-2-oxopropyl]furan-2-yl]methyl]prop-2-enoate
PubChem CID134836516
Molecular FormulaC15H15BrO4S2
Molecular Weight403.32 g/mol
Exact Mass401.96
IUPAC Namemethyl 2-[[5-bromo-3-[1-(1,3-dithiolan-2-ylidene)-2-oxopropyl]furan-2-yl]methyl]prop-2-enoate
SMILESC=C(Cc1oc(Br)cc1C(C(C)=O)=C1SCCS1)C(=O)OC
InChIInChI=1S/C15H15BrO4S2/c1-8(14(18)19-3)6-11-10(7-12(16)20-11)13(9(2)17)15-21-4-5-22-15/h7H,1,4-6H2,2-3H3
InChIKeyLXMNNSQXUMBRJY-UHFFFAOYSA-N
XLogP4.05
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 ≤ 54.05
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 2-[[5-bromo-3-[1-(1,3-dithiolan-2-ylidene)-2-oxopropyl]furan-2-yl]methyl]prop-2-enoate?
The IUPAC name of methyl 2-[[5-bromo-3-[1-(1,3-dithiolan-2-ylidene)-2-oxopropyl]furan-2-yl]methyl]prop-2-enoate (CID 134836516) is methyl 2-[[5-bromo-3-[1-(1,3-dithiolan-2-ylidene)-2-oxopropyl]furan-2-yl]methyl]prop-2-enoate.
What is the SMILES notation for methyl 2-[[5-bromo-3-[1-(1,3-dithiolan-2-ylidene)-2-oxopropyl]furan-2-yl]methyl]prop-2-enoate?
The canonical SMILES for methyl 2-[[5-bromo-3-[1-(1,3-dithiolan-2-ylidene)-2-oxopropyl]furan-2-yl]methyl]prop-2-enoate is C=C(Cc1oc(Br)cc1C(C(C)=O)=C1SCCS1)C(=O)OC.
What is the InChIKey of methyl 2-[[5-bromo-3-[1-(1,3-dithiolan-2-ylidene)-2-oxopropyl]furan-2-yl]methyl]prop-2-enoate?
The InChIKey is LXMNNSQXUMBRJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15BrO4S2/c1-8(14(18)19-3)6-11-10(7-12(16)20-11)13(9(2)17)15-21-4-5-22-15/h7H,1,4-6H2,2-3H3.
What are the key properties of methyl 2-[[5-bromo-3-[1-(1,3-dithiolan-2-ylidene)-2-oxopropyl]furan-2-yl]methyl]prop-2-enoate?
methyl 2-[[5-bromo-3-[1-(1,3-dithiolan-2-ylidene)-2-oxopropyl]furan-2-yl]methyl]prop-2-enoate has a molecular weight of 403.32 g/mol, XLogP of 4.05, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[5-bromo-3-[1-(1,3-dithiolan-2-ylidene)-2-oxopropyl]furan-2-yl]methyl]prop-2-enoate is sourced from PubChem (CID 134836516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).