2-[2-[(3-bromothiophen-2-yl)methylsulfonyl]ethoxy]ethanol

C9H13BrO4S2 — CID 110913023

IUPAC2-[2-[(3-bromothiophen-2-yl)methylsulfonyl]ethoxy]ethanol
SMILESO=S(=O)(CCOCCO)Cc1sccc1Br
InChIInChI=1S/C9H13BrO4S2/c10-8-1-5-15-9(8)7-16(12,13)6-4-14-3-2-11/h1,5,11H,2-4,6-7H2
InChIKeyNPBRDJDWIRCSHY-UHFFFAOYSA-N
MW329.24 g/mol
LogP1.43
Rot. Bonds7

About 2-[2-[(3-bromothiophen-2-yl)methylsulfonyl]ethoxy]ethanol

2-[2-[(3-bromothiophen-2-yl)methylsulfonyl]ethoxy]ethanol (PubChem CID 110913023) has the molecular formula C9H13BrO4S2 and a molecular weight of 329.24 g/mol. Its IUPAC name is 2-[2-[(3-bromothiophen-2-yl)methylsulfonyl]ethoxy]ethanol.

Molecular Properties

Compound Name2-[2-[(3-bromothiophen-2-yl)methylsulfonyl]ethoxy]ethanol
PubChem CID110913023
Molecular FormulaC9H13BrO4S2
Molecular Weight329.24 g/mol
Exact Mass327.94
IUPAC Name2-[2-[(3-bromothiophen-2-yl)methylsulfonyl]ethoxy]ethanol
SMILESO=S(=O)(CCOCCO)Cc1sccc1Br
InChIInChI=1S/C9H13BrO4S2/c10-8-1-5-15-9(8)7-16(12,13)6-4-14-3-2-11/h1,5,11H,2-4,6-7H2
InChIKeyNPBRDJDWIRCSHY-UHFFFAOYSA-N
XLogP1.43
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.24
LogP ≤ 51.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-bromo-N-[2-(2-hydroxyethoxy)ethyl]thiophene-2-sulfonamide
CID 61456223
2-[2-[(2-thiophen-2-yl-1,3-oxazol-4-yl)methylsulfonyl]ethoxy]ethanol
CID 60563039
2-[2-[(2-chlorophenyl)methylsulfonyl]ethoxy]ethanol
CID 110913020
(2R)-2-acetamido-3-[(3-bromothiophen-2-yl)methylsulfonyl]propanoic acid
CID 107774867
2-[(3-bromothiophen-2-yl)methylsulfonyl]-3-methylbutanoic acid
CID 105354626
3-bromo-2-(2-ethylsulfonylethylsulfanylmethyl)thiophene
CID 75438260
2-[2-[(5-chloro-2-methoxyphenyl)methylsulfonyl]ethoxy]ethanol
CID 60563014
methyl 2-[(3-bromothiophen-2-yl)methylsulfamoyl]acetate
CID 78996186
2-[2-(2-propylsulfonylethoxy)ethoxy]ethanol
CID 58517140
2-[2-[2-[2-[3-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]thiophen-2-yl]thiophen-3-yl]oxyethoxy]ethoxy]ethanol
CID 176549967
1-(3-bromothiophen-2-yl)-4-(2,2,2-trifluoroethoxy)butan-2-one
CID 103146926
2-[(3-bromothiophen-2-yl)methylamino]ethanesulfonamide
CID 115379860

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(3-bromothiophen-2-yl)methylsulfonyl]ethoxy]ethanol?
The IUPAC name of 2-[2-[(3-bromothiophen-2-yl)methylsulfonyl]ethoxy]ethanol (CID 110913023) is 2-[2-[(3-bromothiophen-2-yl)methylsulfonyl]ethoxy]ethanol.
What is the SMILES notation for 2-[2-[(3-bromothiophen-2-yl)methylsulfonyl]ethoxy]ethanol?
The canonical SMILES for 2-[2-[(3-bromothiophen-2-yl)methylsulfonyl]ethoxy]ethanol is O=S(=O)(CCOCCO)Cc1sccc1Br.
What is the InChIKey of 2-[2-[(3-bromothiophen-2-yl)methylsulfonyl]ethoxy]ethanol?
The InChIKey is NPBRDJDWIRCSHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13BrO4S2/c10-8-1-5-15-9(8)7-16(12,13)6-4-14-3-2-11/h1,5,11H,2-4,6-7H2.
What are the key properties of 2-[2-[(3-bromothiophen-2-yl)methylsulfonyl]ethoxy]ethanol?
2-[2-[(3-bromothiophen-2-yl)methylsulfonyl]ethoxy]ethanol has a molecular weight of 329.24 g/mol, XLogP of 1.43, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(3-bromothiophen-2-yl)methylsulfonyl]ethoxy]ethanol is sourced from PubChem (CID 110913023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).