S-[1-[5-(dibromomethylidene)-2-oxofuran-3-yl]butyl] 3-nitrooxypropanethioate

C12H13Br2NO6S — CID 72792819

IUPACS-[1-[5-(dibromomethylidene)-2-oxofuran-3-yl]butyl] 3-nitrooxypropanethioate
SMILESCCCC(SC(=O)CCO[N+](=O)[O-])C1=CC(=C(Br)Br)OC1=O
InChIInChI=1S/C12H13Br2NO6S/c1-2-3-9(22-10(16)4-5-20-15(18)19)7-6-8(11(13)14)21-12(7)17/h6,9H,2-5H2,1H3
InChIKeyKSJBLYPOUBNQEG-UHFFFAOYSA-N
MW459.11 g/mol
LogP3.46
Rot. Bonds8

About S-[1-[5-(dibromomethylidene)-2-oxofuran-3-yl]butyl] 3-nitrooxypropanethioate

S-[1-[5-(dibromomethylidene)-2-oxofuran-3-yl]butyl] 3-nitrooxypropanethioate (PubChem CID 72792819) has the molecular formula C12H13Br2NO6S and a molecular weight of 459.11 g/mol. Its IUPAC name is S-[1-[5-(dibromomethylidene)-2-oxofuran-3-yl]butyl] 3-nitrooxypropanethioate.

Molecular Properties

Compound NameS-[1-[5-(dibromomethylidene)-2-oxofuran-3-yl]butyl] 3-nitrooxypropanethioate
PubChem CID72792819
Molecular FormulaC12H13Br2NO6S
Molecular Weight459.11 g/mol
Exact Mass456.88
IUPAC NameS-[1-[5-(dibromomethylidene)-2-oxofuran-3-yl]butyl] 3-nitrooxypropanethioate
SMILESCCCC(SC(=O)CCO[N+](=O)[O-])C1=CC(=C(Br)Br)OC1=O
InChIInChI=1S/C12H13Br2NO6S/c1-2-3-9(22-10(16)4-5-20-15(18)19)7-6-8(11(13)14)21-12(7)17/h6,9H,2-5H2,1H3
InChIKeyKSJBLYPOUBNQEG-UHFFFAOYSA-N
XLogP3.46
TPSA95.74 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.11
LogP ≤ 53.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of S-[1-[5-(dibromomethylidene)-2-oxofuran-3-yl]butyl] 3-nitrooxypropanethioate?
The IUPAC name of S-[1-[5-(dibromomethylidene)-2-oxofuran-3-yl]butyl] 3-nitrooxypropanethioate (CID 72792819) is S-[1-[5-(dibromomethylidene)-2-oxofuran-3-yl]butyl] 3-nitrooxypropanethioate.
What is the SMILES notation for S-[1-[5-(dibromomethylidene)-2-oxofuran-3-yl]butyl] 3-nitrooxypropanethioate?
The canonical SMILES for S-[1-[5-(dibromomethylidene)-2-oxofuran-3-yl]butyl] 3-nitrooxypropanethioate is CCCC(SC(=O)CCO[N+](=O)[O-])C1=CC(=C(Br)Br)OC1=O.
What is the InChIKey of S-[1-[5-(dibromomethylidene)-2-oxofuran-3-yl]butyl] 3-nitrooxypropanethioate?
The InChIKey is KSJBLYPOUBNQEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13Br2NO6S/c1-2-3-9(22-10(16)4-5-20-15(18)19)7-6-8(11(13)14)21-12(7)17/h6,9H,2-5H2,1H3.
What are the key properties of S-[1-[5-(dibromomethylidene)-2-oxofuran-3-yl]butyl] 3-nitrooxypropanethioate?
S-[1-[5-(dibromomethylidene)-2-oxofuran-3-yl]butyl] 3-nitrooxypropanethioate has a molecular weight of 459.11 g/mol, XLogP of 3.46, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for S-[1-[5-(dibromomethylidene)-2-oxofuran-3-yl]butyl] 3-nitrooxypropanethioate is sourced from PubChem (CID 72792819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).