2-(bromomethyl)-1,3-dithiepane;methane

C8H19BrS2 — CID 158372491

IUPAC2-(bromomethyl)-1,3-dithiepane;methane
SMILESBrCC1SCCCCS1.C.C
InChIInChI=1S/C6H11BrS2.2CH4/c7-5-6-8-3-1-2-4-9-6;;/h6H,1-5H2;2*1H4
InChIKeyGUTZVPKFFKCGJD-UHFFFAOYSA-N
MW259.28 g/mol
LogP4.24
Rot. Bonds1

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

2-(bromomethyl)-1,3-dithiepane;methane (PubChem CID 158372491) has the molecular formula C8H19BrS2 and a molecular weight of 259.28 g/mol. Its IUPAC name is 2-(bromomethyl)-1,3-dithiepane;methane.

Molecular Properties

Compound Name2-(bromomethyl)-1,3-dithiepane;methane
PubChem CID158372491
Molecular FormulaC8H19BrS2
Molecular Weight259.28 g/mol
Exact Mass258.01
IUPAC Name2-(bromomethyl)-1,3-dithiepane;methane
SMILESBrCC1SCCCCS1.C.C
InChIInChI=1S/C6H11BrS2.2CH4/c7-5-6-8-3-1-2-4-9-6;;/h6H,1-5H2;2*1H4
InChIKeyGUTZVPKFFKCGJD-UHFFFAOYSA-N
XLogP4.24
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.28
LogP ≤ 54.24
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-(Ethylsulfanylmethyl)-1,3-dithiepane
CID 12866628
2-(Bromomethyl)-1,3-dithiepane
CID 23389788
2-Propyl-1,3-dithiepane
CID 86241441
2-(Bromomethyl)-4,5-dimethyl-1,3-dithiolane;methane
CID 160805659
2-(Bromomethyl)-1,3-dithiepane;methane
CID 161065535
2-(Bromomethyl)-4-ethyl-1,3-dithiolane;methane
CID 161485229

Frequently Asked Questions

What is the IUPAC name of 2-(bromomethyl)-1,3-dithiepane;methane?
The IUPAC name of 2-(bromomethyl)-1,3-dithiepane;methane (CID 158372491) is 2-(bromomethyl)-1,3-dithiepane;methane.
What is the SMILES notation for 2-(bromomethyl)-1,3-dithiepane;methane?
The canonical SMILES for 2-(bromomethyl)-1,3-dithiepane;methane is BrCC1SCCCCS1.C.C.
What is the InChIKey of 2-(bromomethyl)-1,3-dithiepane;methane?
The InChIKey is GUTZVPKFFKCGJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H11BrS2.2CH4/c7-5-6-8-3-1-2-4-9-6;;/h6H,1-5H2;2*1H4.
What are the key properties of 2-(bromomethyl)-1,3-dithiepane;methane?
2-(bromomethyl)-1,3-dithiepane;methane has a molecular weight of 259.28 g/mol, XLogP of 4.24, 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;methane is sourced from PubChem (CID 158372491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).