3-bromo-N-(methyl-methylidene-oxo-λ6-sulfanyl)hepta-3,6-dien-2-imine

C9H14BrNOS — CID 123957865

IUPAC3-bromo-N-(methyl-methylidene-oxo-λ6-sulfanyl)hepta-3,6-dien-2-imine
SMILESC=CCC=C(Br)C(C)=NS(=C)(C)=O
InChIInChI=1S/C9H14BrNOS/c1-5-6-7-9(10)8(2)11-13(3,4)12/h5,7H,1,3,6H2,2,4H3
InChIKeyTWAWXIXQQKXYPI-UHFFFAOYSA-N
MW264.19 g/mol
LogP2.56
Rot. Bonds4

About 3-bromo-N-(methyl-methylidene-oxo-λ6-sulfanyl)hepta-3,6-dien-2-imine

3-bromo-N-(methyl-methylidene-oxo-λ6-sulfanyl)hepta-3,6-dien-2-imine (PubChem CID 123957865) has the molecular formula C9H14BrNOS and a molecular weight of 264.19 g/mol. Its IUPAC name is 3-bromo-N-(methyl-methylidene-oxo-λ6-sulfanyl)hepta-3,6-dien-2-imine.

Molecular Properties

Compound Name3-bromo-N-(methyl-methylidene-oxo-λ6-sulfanyl)hepta-3,6-dien-2-imine
PubChem CID123957865
Molecular FormulaC9H14BrNOS
Molecular Weight264.19 g/mol
Exact Mass263.00
IUPAC Name3-bromo-N-(methyl-methylidene-oxo-λ6-sulfanyl)hepta-3,6-dien-2-imine
SMILESC=CCC=C(Br)C(C)=NS(=C)(C)=O
InChIInChI=1S/C9H14BrNOS/c1-5-6-7-9(10)8(2)11-13(3,4)12/h5,7H,1,3,6H2,2,4H3
InChIKeyTWAWXIXQQKXYPI-UHFFFAOYSA-N
XLogP2.56
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.19
LogP ≤ 52.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-(methyl-methylidene-oxo-λ6-sulfanyl)hepta-3,6-dien-2-imine?
The IUPAC name of 3-bromo-N-(methyl-methylidene-oxo-λ6-sulfanyl)hepta-3,6-dien-2-imine (CID 123957865) is 3-bromo-N-(methyl-methylidene-oxo-λ6-sulfanyl)hepta-3,6-dien-2-imine.
What is the SMILES notation for 3-bromo-N-(methyl-methylidene-oxo-λ6-sulfanyl)hepta-3,6-dien-2-imine?
The canonical SMILES for 3-bromo-N-(methyl-methylidene-oxo-λ6-sulfanyl)hepta-3,6-dien-2-imine is C=CCC=C(Br)C(C)=NS(=C)(C)=O.
What is the InChIKey of 3-bromo-N-(methyl-methylidene-oxo-λ6-sulfanyl)hepta-3,6-dien-2-imine?
The InChIKey is TWAWXIXQQKXYPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14BrNOS/c1-5-6-7-9(10)8(2)11-13(3,4)12/h5,7H,1,3,6H2,2,4H3.
What are the key properties of 3-bromo-N-(methyl-methylidene-oxo-λ6-sulfanyl)hepta-3,6-dien-2-imine?
3-bromo-N-(methyl-methylidene-oxo-λ6-sulfanyl)hepta-3,6-dien-2-imine has a molecular weight of 264.19 g/mol, XLogP of 2.56, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-(methyl-methylidene-oxo-λ6-sulfanyl)hepta-3,6-dien-2-imine is sourced from PubChem (CID 123957865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).