1-(4-bromothiophen-3-yl)-2-ethylbutane-1,2-diol

C10H15BrO2S — CID 103449437

IUPAC1-(4-bromothiophen-3-yl)-2-ethylbutane-1,2-diol
SMILESCCC(O)(CC)C(O)c1cscc1Br
InChIInChI=1S/C10H15BrO2S/c1-3-10(13,4-2)9(12)7-5-14-6-8(7)11/h5-6,9,12-13H,3-4H2,1-2H3
InChIKeyZPEADEOPHOCCQY-UHFFFAOYSA-N
MW279.20 g/mol
LogP3.10
Rot. Bonds4

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

1-(4-bromothiophen-3-yl)-2-ethylbutane-1,2-diol (PubChem CID 103449437) has the molecular formula C10H15BrO2S and a molecular weight of 279.20 g/mol. Its IUPAC name is 1-(4-bromothiophen-3-yl)-2-ethylbutane-1,2-diol.

Molecular Properties

Compound Name1-(4-bromothiophen-3-yl)-2-ethylbutane-1,2-diol
PubChem CID103449437
Molecular FormulaC10H15BrO2S
Molecular Weight279.20 g/mol
Exact Mass278.00
IUPAC Name1-(4-bromothiophen-3-yl)-2-ethylbutane-1,2-diol
SMILESCCC(O)(CC)C(O)c1cscc1Br
InChIInChI=1S/C10H15BrO2S/c1-3-10(13,4-2)9(12)7-5-14-6-8(7)11/h5-6,9,12-13H,3-4H2,1-2H3
InChIKeyZPEADEOPHOCCQY-UHFFFAOYSA-N
XLogP3.10
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.20
LogP ≤ 53.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(4-bromothiophen-3-yl)-2-ethylbutane-1,2-diol?
The IUPAC name of 1-(4-bromothiophen-3-yl)-2-ethylbutane-1,2-diol (CID 103449437) is 1-(4-bromothiophen-3-yl)-2-ethylbutane-1,2-diol.
What is the SMILES notation for 1-(4-bromothiophen-3-yl)-2-ethylbutane-1,2-diol?
The canonical SMILES for 1-(4-bromothiophen-3-yl)-2-ethylbutane-1,2-diol is CCC(O)(CC)C(O)c1cscc1Br.
What is the InChIKey of 1-(4-bromothiophen-3-yl)-2-ethylbutane-1,2-diol?
The InChIKey is ZPEADEOPHOCCQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15BrO2S/c1-3-10(13,4-2)9(12)7-5-14-6-8(7)11/h5-6,9,12-13H,3-4H2,1-2H3.
What are the key properties of 1-(4-bromothiophen-3-yl)-2-ethylbutane-1,2-diol?
1-(4-bromothiophen-3-yl)-2-ethylbutane-1,2-diol has a molecular weight of 279.20 g/mol, XLogP of 3.10, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromothiophen-3-yl)-2-ethylbutane-1,2-diol is sourced from PubChem (CID 103449437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).