9-(4-bromophenyl)sulfanylnona-6,8-diyn-1-ol

C15H15BrOS — CID 139665440

IUPAC9-(4-bromophenyl)sulfanylnona-6,8-diyn-1-ol
SMILESOCCCCCC#CC#CSc1ccc(Br)cc1
InChIInChI=1S/C15H15BrOS/c16-14-8-10-15(11-9-14)18-13-7-5-3-1-2-4-6-12-17/h8-11,17H,1-2,4,6,12H2
InChIKeyBWVLLHBYUAZRNP-UHFFFAOYSA-N
MW323.25 g/mol
LogP4.06
Rot. Bonds5

About 9-(4-bromophenyl)sulfanylnona-6,8-diyn-1-ol

9-(4-bromophenyl)sulfanylnona-6,8-diyn-1-ol (PubChem CID 139665440) has the molecular formula C15H15BrOS and a molecular weight of 323.25 g/mol. Its IUPAC name is 9-(4-bromophenyl)sulfanylnona-6,8-diyn-1-ol.

Molecular Properties

Compound Name9-(4-bromophenyl)sulfanylnona-6,8-diyn-1-ol
PubChem CID139665440
Molecular FormulaC15H15BrOS
Molecular Weight323.25 g/mol
Exact Mass322.00
IUPAC Name9-(4-bromophenyl)sulfanylnona-6,8-diyn-1-ol
SMILESOCCCCCC#CC#CSc1ccc(Br)cc1
InChIInChI=1S/C15H15BrOS/c16-14-8-10-15(11-9-14)18-13-7-5-3-1-2-4-6-12-17/h8-11,17H,1-2,4,6,12H2
InChIKeyBWVLLHBYUAZRNP-UHFFFAOYSA-N
XLogP4.06
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.25
LogP ≤ 54.06
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-(4-bromophenyl)sulfanylnona-6,8-diyn-1-ol?
The IUPAC name of 9-(4-bromophenyl)sulfanylnona-6,8-diyn-1-ol (CID 139665440) is 9-(4-bromophenyl)sulfanylnona-6,8-diyn-1-ol.
What is the SMILES notation for 9-(4-bromophenyl)sulfanylnona-6,8-diyn-1-ol?
The canonical SMILES for 9-(4-bromophenyl)sulfanylnona-6,8-diyn-1-ol is OCCCCCC#CC#CSc1ccc(Br)cc1.
What is the InChIKey of 9-(4-bromophenyl)sulfanylnona-6,8-diyn-1-ol?
The InChIKey is BWVLLHBYUAZRNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15BrOS/c16-14-8-10-15(11-9-14)18-13-7-5-3-1-2-4-6-12-17/h8-11,17H,1-2,4,6,12H2.
What are the key properties of 9-(4-bromophenyl)sulfanylnona-6,8-diyn-1-ol?
9-(4-bromophenyl)sulfanylnona-6,8-diyn-1-ol has a molecular weight of 323.25 g/mol, XLogP of 4.06, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(4-bromophenyl)sulfanylnona-6,8-diyn-1-ol is sourced from PubChem (CID 139665440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).