1-(4-bromothiophen-2-yl)-3-ethoxy-3-ethylpentan-2-ol

C13H21BrO2S — CID 116752512

IUPAC1-(4-bromothiophen-2-yl)-3-ethoxy-3-ethylpentan-2-ol
SMILESCCOC(CC)(CC)C(O)Cc1cc(Br)cs1
InChIInChI=1S/C13H21BrO2S/c1-4-13(5-2,16-6-3)12(15)8-11-7-10(14)9-17-11/h7,9,12,15H,4-6,8H2,1-3H3
InChIKeyBWNGCMIKPCRIKB-UHFFFAOYSA-N
MW321.28 g/mol
LogP4.01
Rot. Bonds7

About 1-(4-bromothiophen-2-yl)-3-ethoxy-3-ethylpentan-2-ol

1-(4-bromothiophen-2-yl)-3-ethoxy-3-ethylpentan-2-ol (PubChem CID 116752512) has the molecular formula C13H21BrO2S and a molecular weight of 321.28 g/mol. Its IUPAC name is 1-(4-bromothiophen-2-yl)-3-ethoxy-3-ethylpentan-2-ol.

Molecular Properties

Compound Name1-(4-bromothiophen-2-yl)-3-ethoxy-3-ethylpentan-2-ol
PubChem CID116752512
Molecular FormulaC13H21BrO2S
Molecular Weight321.28 g/mol
Exact Mass320.04
IUPAC Name1-(4-bromothiophen-2-yl)-3-ethoxy-3-ethylpentan-2-ol
SMILESCCOC(CC)(CC)C(O)Cc1cc(Br)cs1
InChIInChI=1S/C13H21BrO2S/c1-4-13(5-2,16-6-3)12(15)8-11-7-10(14)9-17-11/h7,9,12,15H,4-6,8H2,1-3H3
InChIKeyBWNGCMIKPCRIKB-UHFFFAOYSA-N
XLogP4.01
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.28
LogP ≤ 54.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(4-bromothiophen-2-yl)-3-ethyl-3-pyrrolidin-1-ylpentan-2-ol
CID 79067815
1-(4-bromothiophen-2-yl)-3-methyl-3-piperidin-1-ylpentan-2-ol
CID 79064832
1-(4-bromothiophen-2-yl)-3-methoxypropan-2-ol
CID 62606170
[1-(4-bromothiophen-2-yl)-3-ethyl-3-methoxypentan-2-yl]hydrazine
CID 105275510
3-(4-bromothiophen-2-yl)-1,1-diethoxypropan-2-amine
CID 79494993
1-(4-bromothiophen-2-yl)-3-methyl-3-piperidin-1-ylbutan-2-ol
CID 79045309
2-(4-bromothiophen-2-yl)-1-(1-ethoxycyclopentyl)ethanol
CID 116753085
2-[(4-bromothiophen-2-yl)methyl]butan-1-ol
CID 66059833
1-(4-bromothiophen-2-yl)-4,5,5-trimethylhexan-2-ol
CID 115790391
1-(4-bromothiophen-2-yl)-3-ethylsulfanylpropan-2-ol
CID 65130914
1-(4-bromothiophen-2-yl)undecan-2-ol
CID 115790163
methyl 2-[(4-bromothiophen-2-yl)methyl]butanoate
CID 116931314

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromothiophen-2-yl)-3-ethoxy-3-ethylpentan-2-ol?
The IUPAC name of 1-(4-bromothiophen-2-yl)-3-ethoxy-3-ethylpentan-2-ol (CID 116752512) is 1-(4-bromothiophen-2-yl)-3-ethoxy-3-ethylpentan-2-ol.
What is the SMILES notation for 1-(4-bromothiophen-2-yl)-3-ethoxy-3-ethylpentan-2-ol?
The canonical SMILES for 1-(4-bromothiophen-2-yl)-3-ethoxy-3-ethylpentan-2-ol is CCOC(CC)(CC)C(O)Cc1cc(Br)cs1.
What is the InChIKey of 1-(4-bromothiophen-2-yl)-3-ethoxy-3-ethylpentan-2-ol?
The InChIKey is BWNGCMIKPCRIKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21BrO2S/c1-4-13(5-2,16-6-3)12(15)8-11-7-10(14)9-17-11/h7,9,12,15H,4-6,8H2,1-3H3.
What are the key properties of 1-(4-bromothiophen-2-yl)-3-ethoxy-3-ethylpentan-2-ol?
1-(4-bromothiophen-2-yl)-3-ethoxy-3-ethylpentan-2-ol has a molecular weight of 321.28 g/mol, XLogP of 4.01, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromothiophen-2-yl)-3-ethoxy-3-ethylpentan-2-ol is sourced from PubChem (CID 116752512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).