bromo-dimethyl-propa-1,2-dienyl-λ4-sulfane

C5H9BrS — CID 14658859

IUPACbromo-dimethyl-propa-1,2-dienyl-λ4-sulfane
SMILESC=C=CS(C)(C)Br
InChIInChI=1S/C5H9BrS/c1-4-5-7(2,3)6/h5H,1H2,2-3H3
InChIKeyNNCOPONWRQYABG-UHFFFAOYSA-N
MW181.10 g/mol
LogP2.66
Rot. Bonds1

About bromo-dimethyl-propa-1,2-dienyl-λ4-sulfane

bromo-dimethyl-propa-1,2-dienyl-λ4-sulfane (PubChem CID 14658859) has the molecular formula C5H9BrS and a molecular weight of 181.10 g/mol. Its IUPAC name is bromo-dimethyl-propa-1,2-dienyl-λ4-sulfane.

Molecular Properties

Compound Namebromo-dimethyl-propa-1,2-dienyl-λ4-sulfane
PubChem CID14658859
Molecular FormulaC5H9BrS
Molecular Weight181.10 g/mol
Exact Mass179.96
IUPAC Namebromo-dimethyl-propa-1,2-dienyl-λ4-sulfane
SMILESC=C=CS(C)(C)Br
InChIInChI=1S/C5H9BrS/c1-4-5-7(2,3)6/h5H,1H2,2-3H3
InChIKeyNNCOPONWRQYABG-UHFFFAOYSA-N
XLogP2.66
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.10
LogP ≤ 52.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Frequently Asked Questions

What is the IUPAC name of bromo-dimethyl-propa-1,2-dienyl-λ4-sulfane?
The IUPAC name of bromo-dimethyl-propa-1,2-dienyl-λ4-sulfane (CID 14658859) is bromo-dimethyl-propa-1,2-dienyl-λ4-sulfane.
What is the SMILES notation for bromo-dimethyl-propa-1,2-dienyl-λ4-sulfane?
The canonical SMILES for bromo-dimethyl-propa-1,2-dienyl-λ4-sulfane is C=C=CS(C)(C)Br.
What is the InChIKey of bromo-dimethyl-propa-1,2-dienyl-λ4-sulfane?
The InChIKey is NNCOPONWRQYABG-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H9BrS/c1-4-5-7(2,3)6/h5H,1H2,2-3H3.
What are the key properties of bromo-dimethyl-propa-1,2-dienyl-λ4-sulfane?
bromo-dimethyl-propa-1,2-dienyl-λ4-sulfane has a molecular weight of 181.10 g/mol, XLogP of 2.66, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for bromo-dimethyl-propa-1,2-dienyl-λ4-sulfane is sourced from PubChem (CID 14658859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).