6-(5-bromothiophen-2-yl)heptane-3,4-diol

C11H17BrO2S — CID 83935051

IUPAC6-(5-bromothiophen-2-yl)heptane-3,4-diol
SMILESCCC(O)C(O)CC(C)c1ccc(Br)s1
InChIInChI=1S/C11H17BrO2S/c1-3-8(13)9(14)6-7(2)10-4-5-11(12)15-10/h4-5,7-9,13-14H,3,6H2,1-2H3
InChIKeyKEXJBCLXUUVAPP-UHFFFAOYSA-N
MW293.23 g/mol
LogP3.14
Rot. Bonds5

About 6-(5-bromothiophen-2-yl)heptane-3,4-diol

6-(5-bromothiophen-2-yl)heptane-3,4-diol (PubChem CID 83935051) has the molecular formula C11H17BrO2S and a molecular weight of 293.23 g/mol. Its IUPAC name is 6-(5-bromothiophen-2-yl)heptane-3,4-diol.

Molecular Properties

Compound Name6-(5-bromothiophen-2-yl)heptane-3,4-diol
PubChem CID83935051
Molecular FormulaC11H17BrO2S
Molecular Weight293.23 g/mol
Exact Mass292.01
IUPAC Name6-(5-bromothiophen-2-yl)heptane-3,4-diol
SMILESCCC(O)C(O)CC(C)c1ccc(Br)s1
InChIInChI=1S/C11H17BrO2S/c1-3-8(13)9(14)6-7(2)10-4-5-11(12)15-10/h4-5,7-9,13-14H,3,6H2,1-2H3
InChIKeyKEXJBCLXUUVAPP-UHFFFAOYSA-N
XLogP3.14
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.23
LogP ≤ 53.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-amino-5-(5-bromothiophen-2-yl)hexan-3-ol
CID 83935038
6-(5-propylthiophen-2-yl)heptane-3,4-diol
CID 83929603
1-(5-bromothiophen-2-yl)-2-methylbutan-1-ol
CID 61081527
1-(5-bromothiophen-2-yl)-2-ethylbutan-1-ol
CID 61081920
1-(5-bromothiophen-2-yl)butane-1,3-diamine
CID 116933230
5-(5-methylthiophen-2-yl)hexane-2,3-diol
CID 83929345
N-[(1R)-1-(5-bromothiophen-2-yl)propyl]hydroxylamine
CID 130715091
2-bromo-5-(1-bromo-3-methylbutyl)thiophene
CID 63444379
(2S)-2-[1-(5-bromothiophen-2-yl)ethylamino]butan-1-ol
CID 104980461
2-[(5-bromothiophen-2-yl)-hydroxymethyl]butanoic acid
CID 62398841
(1S)-1-(5-bromothiophen-2-yl)-2-methylbutan-1-amine;hydrochloride
CID 171222535
2,5-di(butan-2-yl)thiophene
CID 89217006

Frequently Asked Questions

What is the IUPAC name of 6-(5-bromothiophen-2-yl)heptane-3,4-diol?
The IUPAC name of 6-(5-bromothiophen-2-yl)heptane-3,4-diol (CID 83935051) is 6-(5-bromothiophen-2-yl)heptane-3,4-diol.
What is the SMILES notation for 6-(5-bromothiophen-2-yl)heptane-3,4-diol?
The canonical SMILES for 6-(5-bromothiophen-2-yl)heptane-3,4-diol is CCC(O)C(O)CC(C)c1ccc(Br)s1.
What is the InChIKey of 6-(5-bromothiophen-2-yl)heptane-3,4-diol?
The InChIKey is KEXJBCLXUUVAPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17BrO2S/c1-3-8(13)9(14)6-7(2)10-4-5-11(12)15-10/h4-5,7-9,13-14H,3,6H2,1-2H3.
What are the key properties of 6-(5-bromothiophen-2-yl)heptane-3,4-diol?
6-(5-bromothiophen-2-yl)heptane-3,4-diol has a molecular weight of 293.23 g/mol, XLogP of 3.14, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(5-bromothiophen-2-yl)heptane-3,4-diol is sourced from PubChem (CID 83935051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).