5-(bromomethyl)-2-tert-butyl-1,3-dithiane

C9H17BrS2 — CID 15130491

IUPAC5-(bromomethyl)-2-tert-butyl-1,3-dithiane
SMILESCC(C)(C)C1SCC(CBr)CS1
InChIInChI=1S/C9H17BrS2/c1-9(2,3)8-11-5-7(4-10)6-12-8/h7-8H,4-6H2,1-3H3
InChIKeyQZYKBIZVDWNGNY-UHFFFAOYSA-N
MW269.27 g/mol
LogP3.85
Rot. Bonds1

About 5-(bromomethyl)-2-tert-butyl-1,3-dithiane

5-(bromomethyl)-2-tert-butyl-1,3-dithiane (PubChem CID 15130491) has the molecular formula C9H17BrS2 and a molecular weight of 269.27 g/mol. Its IUPAC name is 5-(bromomethyl)-2-tert-butyl-1,3-dithiane.

Molecular Properties

Compound Name5-(bromomethyl)-2-tert-butyl-1,3-dithiane
PubChem CID15130491
Molecular FormulaC9H17BrS2
Molecular Weight269.27 g/mol
Exact Mass268.00
IUPAC Name5-(bromomethyl)-2-tert-butyl-1,3-dithiane
SMILESCC(C)(C)C1SCC(CBr)CS1
InChIInChI=1S/C9H17BrS2/c1-9(2,3)8-11-5-7(4-10)6-12-8/h7-8H,4-6H2,1-3H3
InChIKeyQZYKBIZVDWNGNY-UHFFFAOYSA-N
XLogP3.85
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.27
LogP ≤ 53.85
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-[(2S)-1-bromopropan-2-yl]-1,3-dithiane
CID 11207207
1-Bromo-2,2-dimethyl-3-(2-methylpropylsulfanyl)propane
CID 65000325
2-[(2R)-1-bromopropan-2-yl]-1,3-dithiane
CID 101762737

Frequently Asked Questions

What is the IUPAC name of 5-(bromomethyl)-2-tert-butyl-1,3-dithiane?
The IUPAC name of 5-(bromomethyl)-2-tert-butyl-1,3-dithiane (CID 15130491) is 5-(bromomethyl)-2-tert-butyl-1,3-dithiane.
What is the SMILES notation for 5-(bromomethyl)-2-tert-butyl-1,3-dithiane?
The canonical SMILES for 5-(bromomethyl)-2-tert-butyl-1,3-dithiane is CC(C)(C)C1SCC(CBr)CS1.
What is the InChIKey of 5-(bromomethyl)-2-tert-butyl-1,3-dithiane?
The InChIKey is QZYKBIZVDWNGNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17BrS2/c1-9(2,3)8-11-5-7(4-10)6-12-8/h7-8H,4-6H2,1-3H3.
What are the key properties of 5-(bromomethyl)-2-tert-butyl-1,3-dithiane?
5-(bromomethyl)-2-tert-butyl-1,3-dithiane has a molecular weight of 269.27 g/mol, XLogP of 3.85, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(bromomethyl)-2-tert-butyl-1,3-dithiane is sourced from PubChem (CID 15130491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).