9-(3-bromothiophen-2-yl)non-8-yn-1-ol

C13H17BrOS — CID 101116017

IUPAC9-(3-bromothiophen-2-yl)non-8-yn-1-ol
SMILESOCCCCCCCC#Cc1sccc1Br
InChIInChI=1S/C13H17BrOS/c14-12-9-11-16-13(12)8-6-4-2-1-3-5-7-10-15/h9,11,15H,1-5,7,10H2
InChIKeyIWHZQDYZNHIABE-UHFFFAOYSA-N
MW301.25 g/mol
LogP4.20
Rot. Bonds6

About 9-(3-bromothiophen-2-yl)non-8-yn-1-ol

9-(3-bromothiophen-2-yl)non-8-yn-1-ol (PubChem CID 101116017) has the molecular formula C13H17BrOS and a molecular weight of 301.25 g/mol. Its IUPAC name is 9-(3-bromothiophen-2-yl)non-8-yn-1-ol.

Molecular Properties

Compound Name9-(3-bromothiophen-2-yl)non-8-yn-1-ol
PubChem CID101116017
Molecular FormulaC13H17BrOS
Molecular Weight301.25 g/mol
Exact Mass300.02
IUPAC Name9-(3-bromothiophen-2-yl)non-8-yn-1-ol
SMILESOCCCCCCCC#Cc1sccc1Br
InChIInChI=1S/C13H17BrOS/c14-12-9-11-16-13(12)8-6-4-2-1-3-5-7-10-15/h9,11,15H,1-5,7,10H2
InChIKeyIWHZQDYZNHIABE-UHFFFAOYSA-N
XLogP4.20
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.25
LogP ≤ 54.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 9-(3-bromothiophen-2-yl)non-8-yn-1-ol?
The IUPAC name of 9-(3-bromothiophen-2-yl)non-8-yn-1-ol (CID 101116017) is 9-(3-bromothiophen-2-yl)non-8-yn-1-ol.
What is the SMILES notation for 9-(3-bromothiophen-2-yl)non-8-yn-1-ol?
The canonical SMILES for 9-(3-bromothiophen-2-yl)non-8-yn-1-ol is OCCCCCCCC#Cc1sccc1Br.
What is the InChIKey of 9-(3-bromothiophen-2-yl)non-8-yn-1-ol?
The InChIKey is IWHZQDYZNHIABE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrOS/c14-12-9-11-16-13(12)8-6-4-2-1-3-5-7-10-15/h9,11,15H,1-5,7,10H2.
What are the key properties of 9-(3-bromothiophen-2-yl)non-8-yn-1-ol?
9-(3-bromothiophen-2-yl)non-8-yn-1-ol has a molecular weight of 301.25 g/mol, XLogP of 4.20, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(3-bromothiophen-2-yl)non-8-yn-1-ol is sourced from PubChem (CID 101116017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).