2-[11-(2-bromothiophen-3-yl)undecoxy]oxane

C20H33BrO2S — CID 15538798

IUPAC2-[11-(2-bromothiophen-3-yl)undecoxy]oxane
SMILESBrc1sccc1CCCCCCCCCCCOC1CCCCO1
InChIInChI=1S/C20H33BrO2S/c21-20-18(14-17-24-20)12-8-6-4-2-1-3-5-7-10-15-22-19-13-9-11-16-23-19/h14,17,19H,1-13,15-16H2
InChIKeyCSRIJWPGCDQCRU-UHFFFAOYSA-N
MW417.45 g/mol
LogP7.11
Rot. Bonds13

About 2-[11-(2-bromothiophen-3-yl)undecoxy]oxane

2-[11-(2-bromothiophen-3-yl)undecoxy]oxane (PubChem CID 15538798) has the molecular formula C20H33BrO2S and a molecular weight of 417.45 g/mol. Its IUPAC name is 2-[11-(2-bromothiophen-3-yl)undecoxy]oxane.

Molecular Properties

Compound Name2-[11-(2-bromothiophen-3-yl)undecoxy]oxane
PubChem CID15538798
Molecular FormulaC20H33BrO2S
Molecular Weight417.45 g/mol
Exact Mass416.14
IUPAC Name2-[11-(2-bromothiophen-3-yl)undecoxy]oxane
SMILESBrc1sccc1CCCCCCCCCCCOC1CCCCO1
InChIInChI=1S/C20H33BrO2S/c21-20-18(14-17-24-20)12-8-6-4-2-1-3-5-7-10-15-22-19-13-9-11-16-23-19/h14,17,19H,1-13,15-16H2
InChIKeyCSRIJWPGCDQCRU-UHFFFAOYSA-N
XLogP7.11
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.45
LogP ≤ 57.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[(2-bromothiophen-3-yl)methoxy]oxane
CID 20815950
2-(10-thiophen-2-yldecoxy)oxane
CID 71403514
2-(12-bromododecoxy)oxane
CID 11078592
4-[6-[(2R)-oxan-2-yl]oxyhexyl]pyridine
CID 129363635
4-[6-[(2S)-oxan-2-yl]oxyhexyl]pyridine
CID 129363636
2-[5-[5-(oxan-2-yloxy)pentoxy]pentoxy]oxane
CID 155771365
2-[5-(furan-2-yl)pentoxy]oxane
CID 102163402
2-[11-[4-(4-phenylphenyl)phenyl]undecoxy]oxane
CID 86055226
18-(oxan-2-yloxy)octadecylphosphanium iodide
CID 157231904
2-[4-(3-bromophenoxy)butoxy]oxane
CID 59476029
12-(oxan-2-yloxy)dodecan-1-amine
CID 170028710
2-(18-iodooctadecoxy)oxane
CID 86124950

Frequently Asked Questions

What is the IUPAC name of 2-[11-(2-bromothiophen-3-yl)undecoxy]oxane?
The IUPAC name of 2-[11-(2-bromothiophen-3-yl)undecoxy]oxane (CID 15538798) is 2-[11-(2-bromothiophen-3-yl)undecoxy]oxane.
What is the SMILES notation for 2-[11-(2-bromothiophen-3-yl)undecoxy]oxane?
The canonical SMILES for 2-[11-(2-bromothiophen-3-yl)undecoxy]oxane is Brc1sccc1CCCCCCCCCCCOC1CCCCO1.
What is the InChIKey of 2-[11-(2-bromothiophen-3-yl)undecoxy]oxane?
The InChIKey is CSRIJWPGCDQCRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H33BrO2S/c21-20-18(14-17-24-20)12-8-6-4-2-1-3-5-7-10-15-22-19-13-9-11-16-23-19/h14,17,19H,1-13,15-16H2.
What are the key properties of 2-[11-(2-bromothiophen-3-yl)undecoxy]oxane?
2-[11-(2-bromothiophen-3-yl)undecoxy]oxane has a molecular weight of 417.45 g/mol, XLogP of 7.11, 13 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[11-(2-bromothiophen-3-yl)undecoxy]oxane is sourced from PubChem (CID 15538798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).