1-(5-bromothiophen-2-yl)-4-ethylhexane-2,3-diol

C12H19BrO2S — CID 103459887

IUPAC1-(5-bromothiophen-2-yl)-4-ethylhexane-2,3-diol
SMILESCCC(CC)C(O)C(O)Cc1ccc(Br)s1
InChIInChI=1S/C12H19BrO2S/c1-3-8(4-2)12(15)10(14)7-9-5-6-11(13)16-9/h5-6,8,10,12,14-15H,3-4,7H2,1-2H3
InChIKeySWDOQLBGENAEGL-UHFFFAOYSA-N
MW307.25 g/mol
LogP3.21
Rot. Bonds6

About 1-(5-bromothiophen-2-yl)-4-ethylhexane-2,3-diol

1-(5-bromothiophen-2-yl)-4-ethylhexane-2,3-diol (PubChem CID 103459887) has the molecular formula C12H19BrO2S and a molecular weight of 307.25 g/mol. Its IUPAC name is 1-(5-bromothiophen-2-yl)-4-ethylhexane-2,3-diol.

Molecular Properties

Compound Name1-(5-bromothiophen-2-yl)-4-ethylhexane-2,3-diol
PubChem CID103459887
Molecular FormulaC12H19BrO2S
Molecular Weight307.25 g/mol
Exact Mass306.03
IUPAC Name1-(5-bromothiophen-2-yl)-4-ethylhexane-2,3-diol
SMILESCCC(CC)C(O)C(O)Cc1ccc(Br)s1
InChIInChI=1S/C12H19BrO2S/c1-3-8(4-2)12(15)10(14)7-9-5-6-11(13)16-9/h5-6,8,10,12,14-15H,3-4,7H2,1-2H3
InChIKeySWDOQLBGENAEGL-UHFFFAOYSA-N
XLogP3.21
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.25
LogP ≤ 53.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-(5-bromothiophen-2-yl)-3-methylpentan-2-ol
CID 63718703
[1-(5-bromothiophen-2-yl)-3-ethylpentan-2-yl]hydrazine
CID 105295618
1-(5-bromothiophen-2-yl)butan-2-amine
CID 43565983
1-(5-bromothiophen-2-yl)-2-ethylbutan-1-ol
CID 61081920
1-(5-bromothiophen-2-yl)-4,4-dimethylpentan-2-ol
CID 63890851
4-(5-bromothiophen-2-yl)-3-methylbutan-2-one
CID 60997090
2-(5-bromothiophen-2-yl)-1-(5-ethylfuran-2-yl)ethanol
CID 65149874
2-(5-bromothiophen-2-yl)-1-[4-(difluoromethyl)phenyl]ethanol
CID 115524905
1-(5-bromothiophen-2-yl)-3-(diethylamino)-3-ethylpentan-2-ol
CID 79061202
2-bromo-5-(3-chloro-2-methylpropyl)thiophene
CID 66036533
1-(5-bromothiophen-2-yl)-2,3-dimethylpentan-2-ol
CID 65146918
1-(5-bromothiophen-2-yl)-3-methoxy-3-methylbutan-2-ol
CID 79198455

Frequently Asked Questions

What is the IUPAC name of 1-(5-bromothiophen-2-yl)-4-ethylhexane-2,3-diol?
The IUPAC name of 1-(5-bromothiophen-2-yl)-4-ethylhexane-2,3-diol (CID 103459887) is 1-(5-bromothiophen-2-yl)-4-ethylhexane-2,3-diol.
What is the SMILES notation for 1-(5-bromothiophen-2-yl)-4-ethylhexane-2,3-diol?
The canonical SMILES for 1-(5-bromothiophen-2-yl)-4-ethylhexane-2,3-diol is CCC(CC)C(O)C(O)Cc1ccc(Br)s1.
What is the InChIKey of 1-(5-bromothiophen-2-yl)-4-ethylhexane-2,3-diol?
The InChIKey is SWDOQLBGENAEGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19BrO2S/c1-3-8(4-2)12(15)10(14)7-9-5-6-11(13)16-9/h5-6,8,10,12,14-15H,3-4,7H2,1-2H3.
What are the key properties of 1-(5-bromothiophen-2-yl)-4-ethylhexane-2,3-diol?
1-(5-bromothiophen-2-yl)-4-ethylhexane-2,3-diol has a molecular weight of 307.25 g/mol, XLogP of 3.21, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-bromothiophen-2-yl)-4-ethylhexane-2,3-diol is sourced from PubChem (CID 103459887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).