2-(bromomethyl)-1,3-dithiepane

C6H11BrS2 — CID 23389788

IUPAC2-(bromomethyl)-1,3-dithiepane
SMILESBrCC1SCCCCS1
InChIInChI=1S/C6H11BrS2/c7-5-6-8-3-1-2-4-9-6/h6H,1-5H2
InChIKeyYWLBZHBNRFIKPW-UHFFFAOYSA-N
MW227.19 g/mol
LogP2.97
Rot. Bonds1

About 2-(bromomethyl)-1,3-dithiepane

2-(bromomethyl)-1,3-dithiepane (PubChem CID 23389788) has the molecular formula C6H11BrS2 and a molecular weight of 227.19 g/mol. Its IUPAC name is 2-(bromomethyl)-1,3-dithiepane.

Molecular Properties

Compound Name2-(bromomethyl)-1,3-dithiepane
PubChem CID23389788
Molecular FormulaC6H11BrS2
Molecular Weight227.19 g/mol
Exact Mass225.95
IUPAC Name2-(bromomethyl)-1,3-dithiepane
SMILESBrCC1SCCCCS1
InChIInChI=1S/C6H11BrS2/c7-5-6-8-3-1-2-4-9-6/h6H,1-5H2
InChIKeyYWLBZHBNRFIKPW-UHFFFAOYSA-N
XLogP2.97
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.19
LogP ≤ 52.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

2-(Bromomethyl)-1,3-dithiane
CID 23389787
2-(Bromomethyl)-1,3-dithiepane;methane
CID 158372491
2-(Bromomethyl)-1,3-dithiepane;methane
CID 161065535

Frequently Asked Questions

What is the IUPAC name of 2-(bromomethyl)-1,3-dithiepane?
The IUPAC name of 2-(bromomethyl)-1,3-dithiepane (CID 23389788) is 2-(bromomethyl)-1,3-dithiepane.
What is the SMILES notation for 2-(bromomethyl)-1,3-dithiepane?
The canonical SMILES for 2-(bromomethyl)-1,3-dithiepane is BrCC1SCCCCS1.
What is the InChIKey of 2-(bromomethyl)-1,3-dithiepane?
The InChIKey is YWLBZHBNRFIKPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H11BrS2/c7-5-6-8-3-1-2-4-9-6/h6H,1-5H2.
What are the key properties of 2-(bromomethyl)-1,3-dithiepane?
2-(bromomethyl)-1,3-dithiepane has a molecular weight of 227.19 g/mol, XLogP of 2.97, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(bromomethyl)-1,3-dithiepane is sourced from PubChem (CID 23389788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).