1-(5-bromothiophen-3-yl)pent-3-yn-1-ol

C9H9BrOS — CID 105082386

IUPAC1-(5-bromothiophen-3-yl)pent-3-yn-1-ol
SMILESCC#CCC(O)c1csc(Br)c1
InChIInChI=1S/C9H9BrOS/c1-2-3-4-8(11)7-5-9(10)12-6-7/h5-6,8,11H,4H2,1H3
InChIKeyDDEIHSRAFSXEAG-UHFFFAOYSA-N
MW245.14 g/mol
LogP2.96
Rot. Bonds2

About 1-(5-bromothiophen-3-yl)pent-3-yn-1-ol

1-(5-bromothiophen-3-yl)pent-3-yn-1-ol (PubChem CID 105082386) has the molecular formula C9H9BrOS and a molecular weight of 245.14 g/mol. Its IUPAC name is 1-(5-bromothiophen-3-yl)pent-3-yn-1-ol.

Molecular Properties

Compound Name1-(5-bromothiophen-3-yl)pent-3-yn-1-ol
PubChem CID105082386
Molecular FormulaC9H9BrOS
Molecular Weight245.14 g/mol
Exact Mass243.96
IUPAC Name1-(5-bromothiophen-3-yl)pent-3-yn-1-ol
SMILESCC#CCC(O)c1csc(Br)c1
InChIInChI=1S/C9H9BrOS/c1-2-3-4-8(11)7-5-9(10)12-6-7/h5-6,8,11H,4H2,1H3
InChIKeyDDEIHSRAFSXEAG-UHFFFAOYSA-N
XLogP2.96
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.14
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-(5-bromothiophen-3-yl)hex-4-yn-1-ol
CID 105126513
1-(5-bromothiophen-3-yl)pent-3-ynylhydrazine
CID 105290740
1-(5-bromofuran-3-yl)pent-3-yn-1-ol
CID 130735935
1-(5-bromothiophen-3-yl)-N-propylpent-3-yn-1-amine
CID 105112636
1-(5-bromothiophen-3-yl)-4-methoxybutan-1-ol
CID 105132747
1-(5-bromothiophen-3-yl)hex-5-yn-1-ol
CID 105124621
1-(4-methylphenyl)pent-3-yn-1-ol
CID 15001308
1-(5-bromothiophen-3-yl)-2-(2,4,6-trimethylphenyl)ethanol
CID 105084146
1-(5-methylfuran-3-yl)pent-3-yn-1-ol
CID 115779861
1-(5-bromothiophen-3-yl)-4,4,4-trifluorobutan-1-ol
CID 105104586
1-(5-bromothiophen-3-yl)-2-methylpropan-1-ol
CID 105133536
1-(5-bromothiophen-3-yl)-2-(2-methyl-1,3-thiazol-4-yl)ethanol
CID 105106635

Frequently Asked Questions

What is the IUPAC name of 1-(5-bromothiophen-3-yl)pent-3-yn-1-ol?
The IUPAC name of 1-(5-bromothiophen-3-yl)pent-3-yn-1-ol (CID 105082386) is 1-(5-bromothiophen-3-yl)pent-3-yn-1-ol.
What is the SMILES notation for 1-(5-bromothiophen-3-yl)pent-3-yn-1-ol?
The canonical SMILES for 1-(5-bromothiophen-3-yl)pent-3-yn-1-ol is CC#CCC(O)c1csc(Br)c1.
What is the InChIKey of 1-(5-bromothiophen-3-yl)pent-3-yn-1-ol?
The InChIKey is DDEIHSRAFSXEAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9BrOS/c1-2-3-4-8(11)7-5-9(10)12-6-7/h5-6,8,11H,4H2,1H3.
What are the key properties of 1-(5-bromothiophen-3-yl)pent-3-yn-1-ol?
1-(5-bromothiophen-3-yl)pent-3-yn-1-ol has a molecular weight of 245.14 g/mol, XLogP of 2.96, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-bromothiophen-3-yl)pent-3-yn-1-ol is sourced from PubChem (CID 105082386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).