2-bromo-6-methylthiane

C6H11BrS — CID 174422605

IUPAC2-bromo-6-methylthiane
SMILESCC1CCCC(Br)S1
InChIInChI=1S/C6H11BrS/c1-5-3-2-4-6(7)8-5/h5-6H,2-4H2,1H3
InChIKeyPJUNOJAWQMYBQG-UHFFFAOYSA-N
MW195.12 g/mol
LogP3.01
Rot. Bonds

About 2-bromo-6-methylthiane

2-bromo-6-methylthiane (PubChem CID 174422605) has the molecular formula C6H11BrS and a molecular weight of 195.12 g/mol. Its IUPAC name is 2-bromo-6-methylthiane.

Molecular Properties

Compound Name2-bromo-6-methylthiane
PubChem CID174422605
Molecular FormulaC6H11BrS
Molecular Weight195.12 g/mol
Exact Mass193.98
IUPAC Name2-bromo-6-methylthiane
SMILESCC1CCCC(Br)S1
InChIInChI=1S/C6H11BrS/c1-5-3-2-4-6(7)8-5/h5-6H,2-4H2,1H3
InChIKeyPJUNOJAWQMYBQG-UHFFFAOYSA-N
XLogP3.01
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.12
LogP ≤ 53.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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 2-bromo-6-methylthiane?
The IUPAC name of 2-bromo-6-methylthiane (CID 174422605) is 2-bromo-6-methylthiane.
What is the SMILES notation for 2-bromo-6-methylthiane?
The canonical SMILES for 2-bromo-6-methylthiane is CC1CCCC(Br)S1.
What is the InChIKey of 2-bromo-6-methylthiane?
The InChIKey is PJUNOJAWQMYBQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H11BrS/c1-5-3-2-4-6(7)8-5/h5-6H,2-4H2,1H3.
What are the key properties of 2-bromo-6-methylthiane?
2-bromo-6-methylthiane has a molecular weight of 195.12 g/mol, XLogP of 3.01, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-6-methylthiane is sourced from PubChem (CID 174422605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).