1-bromo-3-methylsulfonylcyclobutane

C5H9BrO2S — CID 167716154

IUPAC1-bromo-3-methylsulfonylcyclobutane
SMILESCS(=O)(=O)C1CC(Br)C1
InChIInChI=1S/C5H9BrO2S/c1-9(7,8)5-2-4(6)3-5/h4-5H,2-3H2,1H3
InChIKeyZDLQDPBFXBLZPN-UHFFFAOYSA-N
MW213.10 g/mol
LogP0.96
Rot. Bonds1

About 1-bromo-3-methylsulfonylcyclobutane

1-bromo-3-methylsulfonylcyclobutane (PubChem CID 167716154) has the molecular formula C5H9BrO2S and a molecular weight of 213.10 g/mol. Its IUPAC name is 1-bromo-3-methylsulfonylcyclobutane.

Molecular Properties

Compound Name1-bromo-3-methylsulfonylcyclobutane
PubChem CID167716154
Molecular FormulaC5H9BrO2S
Molecular Weight213.10 g/mol
Exact Mass211.95
IUPAC Name1-bromo-3-methylsulfonylcyclobutane
SMILESCS(=O)(=O)C1CC(Br)C1
InChIInChI=1S/C5H9BrO2S/c1-9(7,8)5-2-4(6)3-5/h4-5H,2-3H2,1H3
InChIKeyZDLQDPBFXBLZPN-UHFFFAOYSA-N
XLogP0.96
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.10
LogP ≤ 50.96
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

1-Bromo-3-methanesulfonylpropane
CID 51892082
1-Bromo-4-methanesulfonylbutane
CID 54379860
1-Bromo-5-(ethanesulfonyl)pentane
CID 64208737
3-(Bromomethyl)-3-methylthietane 1,1-dioxide
CID 137952189
1-Bromo-3-methanesulfonylbutane
CID 165604524
2-Bromo-1-methylsulfonylpropane
CID 59937900
1,2-Dibromo-3-methylsulfonylpropane
CID 12817184
2-Bromohexyl bromomethyl sulfone
CID 129748188
2-Bromo-3,3-dimethylthietane 1,1-dioxide
CID 134937655
1-(Bromomethyl)-1-methylsulfonylcyclobutane
CID 131558215
(2S)-1,2-dibromo-3-methylsulfonylpropane
CID 5324762
1-Bromo-3-propylsulfonylpropane
CID 12518300

Frequently Asked Questions

What is the IUPAC name of 1-bromo-3-methylsulfonylcyclobutane?
The IUPAC name of 1-bromo-3-methylsulfonylcyclobutane (CID 167716154) is 1-bromo-3-methylsulfonylcyclobutane.
What is the SMILES notation for 1-bromo-3-methylsulfonylcyclobutane?
The canonical SMILES for 1-bromo-3-methylsulfonylcyclobutane is CS(=O)(=O)C1CC(Br)C1.
What is the InChIKey of 1-bromo-3-methylsulfonylcyclobutane?
The InChIKey is ZDLQDPBFXBLZPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H9BrO2S/c1-9(7,8)5-2-4(6)3-5/h4-5H,2-3H2,1H3.
What are the key properties of 1-bromo-3-methylsulfonylcyclobutane?
1-bromo-3-methylsulfonylcyclobutane has a molecular weight of 213.10 g/mol, XLogP of 0.96, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-3-methylsulfonylcyclobutane is sourced from PubChem (CID 167716154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).