(E,3S)-9-thiophen-2-ylnon-6-en-8-yn-3-ol

C13H16OS — CID 163188840

IUPAC(E,3S)-9-thiophen-2-ylnon-6-en-8-yn-3-ol
SMILESCC[C@H](O)CC/C=C/C#Cc1cccs1
InChIInChI=1S/C13H16OS/c1-2-12(14)8-5-3-4-6-9-13-10-7-11-15-13/h3-4,7,10-12,14H,2,5,8H2,1H3/b4-3+/t12-/m0/s1
InChIKeyBDOXYFSAWLGAAI-PCAWENJQSA-N
MW220.34 g/mol
LogP3.21
Rot. Bonds4

About (E,3S)-9-thiophen-2-ylnon-6-en-8-yn-3-ol

(E,3S)-9-thiophen-2-ylnon-6-en-8-yn-3-ol (PubChem CID 163188840) has the molecular formula C13H16OS and a molecular weight of 220.34 g/mol. Its IUPAC name is (E,3S)-9-thiophen-2-ylnon-6-en-8-yn-3-ol.

Molecular Properties

Compound Name(E,3S)-9-thiophen-2-ylnon-6-en-8-yn-3-ol
PubChem CID163188840
Molecular FormulaC13H16OS
Molecular Weight220.34 g/mol
Exact Mass220.09
IUPAC Name(E,3S)-9-thiophen-2-ylnon-6-en-8-yn-3-ol
SMILESCC[C@H](O)CC/C=C/C#Cc1cccs1
InChIInChI=1S/C13H16OS/c1-2-12(14)8-5-3-4-6-9-13-10-7-11-15-13/h3-4,7,10-12,14H,2,5,8H2,1H3/b4-3+/t12-/m0/s1
InChIKeyBDOXYFSAWLGAAI-PCAWENJQSA-N
XLogP3.21
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.34
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E,3S)-9-thiophen-2-ylnon-6-en-8-yn-3-ol?
The IUPAC name of (E,3S)-9-thiophen-2-ylnon-6-en-8-yn-3-ol (CID 163188840) is (E,3S)-9-thiophen-2-ylnon-6-en-8-yn-3-ol.
What is the SMILES notation for (E,3S)-9-thiophen-2-ylnon-6-en-8-yn-3-ol?
The canonical SMILES for (E,3S)-9-thiophen-2-ylnon-6-en-8-yn-3-ol is CC[C@H](O)CC/C=C/C#Cc1cccs1.
What is the InChIKey of (E,3S)-9-thiophen-2-ylnon-6-en-8-yn-3-ol?
The InChIKey is BDOXYFSAWLGAAI-PCAWENJQSA-N. The full InChI is InChI=1S/C13H16OS/c1-2-12(14)8-5-3-4-6-9-13-10-7-11-15-13/h3-4,7,10-12,14H,2,5,8H2,1H3/b4-3+/t12-/m0/s1.
What are the key properties of (E,3S)-9-thiophen-2-ylnon-6-en-8-yn-3-ol?
(E,3S)-9-thiophen-2-ylnon-6-en-8-yn-3-ol has a molecular weight of 220.34 g/mol, XLogP of 3.21, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E,3S)-9-thiophen-2-ylnon-6-en-8-yn-3-ol is sourced from PubChem (CID 163188840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).