2-bromo-2-methyl-1,3-dithiane

C5H9BrS2 — CID 14112419

IUPAC2-bromo-2-methyl-1,3-dithiane
SMILESCC1(Br)SCCCS1
InChIInChI=1S/C5H9BrS2/c1-5(6)7-3-2-4-8-5/h2-4H2,1H3
InChIKeyPKFAJBTYTWOTDT-UHFFFAOYSA-N
MW213.16 g/mol
LogP2.93
Rot. Bonds

About 2-bromo-2-methyl-1,3-dithiane

2-bromo-2-methyl-1,3-dithiane (PubChem CID 14112419) has the molecular formula C5H9BrS2 and a molecular weight of 213.16 g/mol. Its IUPAC name is 2-bromo-2-methyl-1,3-dithiane.

Molecular Properties

Compound Name2-bromo-2-methyl-1,3-dithiane
PubChem CID14112419
Molecular FormulaC5H9BrS2
Molecular Weight213.16 g/mol
Exact Mass211.93
IUPAC Name2-bromo-2-methyl-1,3-dithiane
SMILESCC1(Br)SCCCS1
InChIInChI=1S/C5H9BrS2/c1-5(6)7-3-2-4-8-5/h2-4H2,1H3
InChIKeyPKFAJBTYTWOTDT-UHFFFAOYSA-N
XLogP2.93
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.16
LogP ≤ 52.93
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-Methyl-1,3-dithiane
CID 22329
2-Ethyl-1,3-dithiane
CID 521915
2,2-Dimethyl-1,3-dithiane
CID 521914
2,4-Dimethyl-1,3-dithiane
CID 525372
2,2,4-Trimethyl-1,3-dithiane
CID 525344
1,3-Dithiane, 2-ethyl-2-methyl-
CID 12301916
2-Propyl-1,3-dithiane
CID 11062707
CID 59848133
CID 59848133
CID 134878099
CID 134878099
CID 135016150
CID 135016150
3,4,6-Trimethyl-1,2,5-trithiane
CID 526944
3-Ethyl-5-methyl-1,2,4-trithiane
CID 6428999

Frequently Asked Questions

What is the IUPAC name of 2-bromo-2-methyl-1,3-dithiane?
The IUPAC name of 2-bromo-2-methyl-1,3-dithiane (CID 14112419) is 2-bromo-2-methyl-1,3-dithiane.
What is the SMILES notation for 2-bromo-2-methyl-1,3-dithiane?
The canonical SMILES for 2-bromo-2-methyl-1,3-dithiane is CC1(Br)SCCCS1.
What is the InChIKey of 2-bromo-2-methyl-1,3-dithiane?
The InChIKey is PKFAJBTYTWOTDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H9BrS2/c1-5(6)7-3-2-4-8-5/h2-4H2,1H3.
What are the key properties of 2-bromo-2-methyl-1,3-dithiane?
2-bromo-2-methyl-1,3-dithiane has a molecular weight of 213.16 g/mol, XLogP of 2.93, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-2-methyl-1,3-dithiane is sourced from PubChem (CID 14112419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).