3-(2-bromo-3-methylsulfonylbutyl)thiophene

C9H13BrO2S2 — CID 104522152

IUPAC3-(2-bromo-3-methylsulfonylbutyl)thiophene
SMILESCC(C(Br)Cc1ccsc1)S(C)(=O)=O
InChIInChI=1S/C9H13BrO2S2/c1-7(14(2,11)12)9(10)5-8-3-4-13-6-8/h3-4,6-7,9H,5H2,1-2H3
InChIKeyUPOBLEGBTLEZDR-UHFFFAOYSA-N
MW297.24 g/mol
LogP2.49
Rot. Bonds4

About 3-(2-bromo-3-methylsulfonylbutyl)thiophene

3-(2-bromo-3-methylsulfonylbutyl)thiophene (PubChem CID 104522152) has the molecular formula C9H13BrO2S2 and a molecular weight of 297.24 g/mol. Its IUPAC name is 3-(2-bromo-3-methylsulfonylbutyl)thiophene.

Molecular Properties

Compound Name3-(2-bromo-3-methylsulfonylbutyl)thiophene
PubChem CID104522152
Molecular FormulaC9H13BrO2S2
Molecular Weight297.24 g/mol
Exact Mass295.95
IUPAC Name3-(2-bromo-3-methylsulfonylbutyl)thiophene
SMILESCC(C(Br)Cc1ccsc1)S(C)(=O)=O
InChIInChI=1S/C9H13BrO2S2/c1-7(14(2,11)12)9(10)5-8-3-4-13-6-8/h3-4,6-7,9H,5H2,1-2H3
InChIKeyUPOBLEGBTLEZDR-UHFFFAOYSA-N
XLogP2.49
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.24
LogP ≤ 52.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

3-(2-chloro-3-methylsulfonylbutyl)thiophene
CID 104522108
3-(2,2-dibromoethyl)thiophene
CID 174416053
3-(4-bromo-2-methylpentyl)thiophene
CID 64721699
3-(2-fluoropropyl)thiophene
CID 74766003
3-[(2S)-2,3-dimethylbutyl]thiophene
CID 130210876
3-methyl-1-thiophen-3-ylbutan-2-amine
CID 61079756
1-thiophen-3-ylbutane-2,3-diol
CID 103452838
3-methyl-1-thiophen-3-ylbutan-2-ol
CID 62605936
2-methyl-3-thiophen-3-ylpropan-1-amine
CID 62505176
3-(2-bromo-4,4-dimethylpentyl)thiophene
CID 63542905
4-(bromomethyl)-N-(1-thiophen-3-ylpropan-2-yl)benzenesulfonamide
CID 65479835
5-methyl-N-(1-thiophen-3-ylpropan-2-yl)-1H-pyrazole-4-sulfonamide
CID 54954014

Frequently Asked Questions

What is the IUPAC name of 3-(2-bromo-3-methylsulfonylbutyl)thiophene?
The IUPAC name of 3-(2-bromo-3-methylsulfonylbutyl)thiophene (CID 104522152) is 3-(2-bromo-3-methylsulfonylbutyl)thiophene.
What is the SMILES notation for 3-(2-bromo-3-methylsulfonylbutyl)thiophene?
The canonical SMILES for 3-(2-bromo-3-methylsulfonylbutyl)thiophene is CC(C(Br)Cc1ccsc1)S(C)(=O)=O.
What is the InChIKey of 3-(2-bromo-3-methylsulfonylbutyl)thiophene?
The InChIKey is UPOBLEGBTLEZDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13BrO2S2/c1-7(14(2,11)12)9(10)5-8-3-4-13-6-8/h3-4,6-7,9H,5H2,1-2H3.
What are the key properties of 3-(2-bromo-3-methylsulfonylbutyl)thiophene?
3-(2-bromo-3-methylsulfonylbutyl)thiophene has a molecular weight of 297.24 g/mol, XLogP of 2.49, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-bromo-3-methylsulfonylbutyl)thiophene is sourced from PubChem (CID 104522152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).