2-(bromomethyl)cyclohexa-2,4-diene-1-thione

C7H7BrS — CID 87605070

IUPAC2-(bromomethyl)cyclohexa-2,4-diene-1-thione
SMILESS=C1CC=CC=C1CBr
InChIInChI=1S/C7H7BrS/c8-5-6-3-1-2-4-7(6)9/h1-3H,4-5H2
InChIKeyHACCHVVCWWELBA-UHFFFAOYSA-N
MW203.10 g/mol
LogP2.64
Rot. Bonds1

About 2-(bromomethyl)cyclohexa-2,4-diene-1-thione

2-(bromomethyl)cyclohexa-2,4-diene-1-thione (PubChem CID 87605070) has the molecular formula C7H7BrS and a molecular weight of 203.10 g/mol. Its IUPAC name is 2-(bromomethyl)cyclohexa-2,4-diene-1-thione.

Molecular Properties

Compound Name2-(bromomethyl)cyclohexa-2,4-diene-1-thione
PubChem CID87605070
Molecular FormulaC7H7BrS
Molecular Weight203.10 g/mol
Exact Mass201.95
IUPAC Name2-(bromomethyl)cyclohexa-2,4-diene-1-thione
SMILESS=C1CC=CC=C1CBr
InChIInChI=1S/C7H7BrS/c8-5-6-3-1-2-4-7(6)9/h1-3H,4-5H2
InChIKeyHACCHVVCWWELBA-UHFFFAOYSA-N
XLogP2.64
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.10
LogP ≤ 52.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(bromomethyl)cyclohexa-2,4-diene-1-thione?
The IUPAC name of 2-(bromomethyl)cyclohexa-2,4-diene-1-thione (CID 87605070) is 2-(bromomethyl)cyclohexa-2,4-diene-1-thione.
What is the SMILES notation for 2-(bromomethyl)cyclohexa-2,4-diene-1-thione?
The canonical SMILES for 2-(bromomethyl)cyclohexa-2,4-diene-1-thione is S=C1CC=CC=C1CBr.
What is the InChIKey of 2-(bromomethyl)cyclohexa-2,4-diene-1-thione?
The InChIKey is HACCHVVCWWELBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7BrS/c8-5-6-3-1-2-4-7(6)9/h1-3H,4-5H2.
What are the key properties of 2-(bromomethyl)cyclohexa-2,4-diene-1-thione?
2-(bromomethyl)cyclohexa-2,4-diene-1-thione has a molecular weight of 203.10 g/mol, XLogP of 2.64, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(bromomethyl)cyclohexa-2,4-diene-1-thione is sourced from PubChem (CID 87605070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).