5-bromo-1,3-dithiane

C4H7BrS2 — CID 86097760

IUPAC5-bromo-1,3-dithiane
SMILESBrC1CSCSC1
InChIInChI=1S/C4H7BrS2/c5-4-1-6-3-7-2-4/h4H,1-3H2
InChIKeyNFJGMJFCXMODHY-UHFFFAOYSA-N
MW199.14 g/mol
LogP2.19
Rot. Bonds

About 5-bromo-1,3-dithiane

5-bromo-1,3-dithiane (PubChem CID 86097760) has the molecular formula C4H7BrS2 and a molecular weight of 199.14 g/mol. Its IUPAC name is 5-bromo-1,3-dithiane.

Molecular Properties

Compound Name5-bromo-1,3-dithiane
PubChem CID86097760
Molecular FormulaC4H7BrS2
Molecular Weight199.14 g/mol
Exact Mass197.92
IUPAC Name5-bromo-1,3-dithiane
SMILESBrC1CSCSC1
InChIInChI=1S/C4H7BrS2/c5-4-1-6-3-7-2-4/h4H,1-3H2
InChIKeyNFJGMJFCXMODHY-UHFFFAOYSA-N
XLogP2.19
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.14
LogP ≤ 52.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-1,3-dithiane?
The IUPAC name of 5-bromo-1,3-dithiane (CID 86097760) is 5-bromo-1,3-dithiane.
What is the SMILES notation for 5-bromo-1,3-dithiane?
The canonical SMILES for 5-bromo-1,3-dithiane is BrC1CSCSC1.
What is the InChIKey of 5-bromo-1,3-dithiane?
The InChIKey is NFJGMJFCXMODHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H7BrS2/c5-4-1-6-3-7-2-4/h4H,1-3H2.
What are the key properties of 5-bromo-1,3-dithiane?
5-bromo-1,3-dithiane has a molecular weight of 199.14 g/mol, XLogP of 2.19, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-1,3-dithiane is sourced from PubChem (CID 86097760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).