(2Z)-2-benzylidene-6-bromo-1-benzofuran-3-thione

C15H9BrOS — CID 134134960

IUPAC(2Z)-2-benzylidene-6-bromo-1-benzofuran-3-thione
SMILESS=C1/C(=C/c2ccccc2)Oc2cc(Br)ccc21
InChIInChI=1S/C15H9BrOS/c16-11-6-7-12-13(9-11)17-14(15(12)18)8-10-4-2-1-3-5-10/h1-9H/b14-8-
InChIKeyDCVJNKREJFVDFR-ZSOIEALJSA-N
MW317.21 g/mol
LogP4.60
Rot. Bonds1

About (2Z)-2-benzylidene-6-bromo-1-benzofuran-3-thione

(2Z)-2-benzylidene-6-bromo-1-benzofuran-3-thione (PubChem CID 134134960) has the molecular formula C15H9BrOS and a molecular weight of 317.21 g/mol. Its IUPAC name is (2Z)-2-benzylidene-6-bromo-1-benzofuran-3-thione.

Molecular Properties

Compound Name(2Z)-2-benzylidene-6-bromo-1-benzofuran-3-thione
PubChem CID134134960
Molecular FormulaC15H9BrOS
Molecular Weight317.21 g/mol
Exact Mass315.96
IUPAC Name(2Z)-2-benzylidene-6-bromo-1-benzofuran-3-thione
SMILESS=C1/C(=C/c2ccccc2)Oc2cc(Br)ccc21
InChIInChI=1S/C15H9BrOS/c16-11-6-7-12-13(9-11)17-14(15(12)18)8-10-4-2-1-3-5-10/h1-9H/b14-8-
InChIKeyDCVJNKREJFVDFR-ZSOIEALJSA-N
XLogP4.60
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.21
LogP ≤ 54.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_ketone(43)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2Z)-2-benzylidene-6-bromo-1-benzofuran-3-thione?
The IUPAC name of (2Z)-2-benzylidene-6-bromo-1-benzofuran-3-thione (CID 134134960) is (2Z)-2-benzylidene-6-bromo-1-benzofuran-3-thione.
What is the SMILES notation for (2Z)-2-benzylidene-6-bromo-1-benzofuran-3-thione?
The canonical SMILES for (2Z)-2-benzylidene-6-bromo-1-benzofuran-3-thione is S=C1/C(=C/c2ccccc2)Oc2cc(Br)ccc21.
What is the InChIKey of (2Z)-2-benzylidene-6-bromo-1-benzofuran-3-thione?
The InChIKey is DCVJNKREJFVDFR-ZSOIEALJSA-N. The full InChI is InChI=1S/C15H9BrOS/c16-11-6-7-12-13(9-11)17-14(15(12)18)8-10-4-2-1-3-5-10/h1-9H/b14-8-.
What are the key properties of (2Z)-2-benzylidene-6-bromo-1-benzofuran-3-thione?
(2Z)-2-benzylidene-6-bromo-1-benzofuran-3-thione has a molecular weight of 317.21 g/mol, XLogP of 4.60, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-2-benzylidene-6-bromo-1-benzofuran-3-thione is sourced from PubChem (CID 134134960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).