2-(14-cyclobutyltetradec-13-ynylsulfanyl)ethanol

C20H36OS — CID 170689093

IUPAC2-(14-cyclobutyltetradec-13-ynylsulfanyl)ethanol
SMILESOCCSCCCCCCCCCCCCC#CC1CCC1
InChIInChI=1S/C20H36OS/c21-17-19-22-18-12-10-8-6-4-2-1-3-5-7-9-11-14-20-15-13-16-20/h20-21H,1-10,12-13,15-19H2
InChIKeyBIRDUSODVLAQTD-UHFFFAOYSA-N
MW324.57 g/mol
LogP5.81
Rot. Bonds14

About 2-(14-cyclobutyltetradec-13-ynylsulfanyl)ethanol

2-(14-cyclobutyltetradec-13-ynylsulfanyl)ethanol (PubChem CID 170689093) has the molecular formula C20H36OS and a molecular weight of 324.57 g/mol. Its IUPAC name is 2-(14-cyclobutyltetradec-13-ynylsulfanyl)ethanol.

Molecular Properties

Compound Name2-(14-cyclobutyltetradec-13-ynylsulfanyl)ethanol
PubChem CID170689093
Molecular FormulaC20H36OS
Molecular Weight324.57 g/mol
Exact Mass324.25
IUPAC Name2-(14-cyclobutyltetradec-13-ynylsulfanyl)ethanol
SMILESOCCSCCCCCCCCCCCCC#CC1CCC1
InChIInChI=1S/C20H36OS/c21-17-19-22-18-12-10-8-6-4-2-1-3-5-7-9-11-14-20-15-13-16-20/h20-21H,1-10,12-13,15-19H2
InChIKeyBIRDUSODVLAQTD-UHFFFAOYSA-N
XLogP5.81
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds14
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500324.57
LogP ≤ 55.81
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 2-(14-cyclobutyltetradec-13-ynylsulfanyl)ethanol?
The IUPAC name of 2-(14-cyclobutyltetradec-13-ynylsulfanyl)ethanol (CID 170689093) is 2-(14-cyclobutyltetradec-13-ynylsulfanyl)ethanol.
What is the SMILES notation for 2-(14-cyclobutyltetradec-13-ynylsulfanyl)ethanol?
The canonical SMILES for 2-(14-cyclobutyltetradec-13-ynylsulfanyl)ethanol is OCCSCCCCCCCCCCCCC#CC1CCC1.
What is the InChIKey of 2-(14-cyclobutyltetradec-13-ynylsulfanyl)ethanol?
The InChIKey is BIRDUSODVLAQTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H36OS/c21-17-19-22-18-12-10-8-6-4-2-1-3-5-7-9-11-14-20-15-13-16-20/h20-21H,1-10,12-13,15-19H2.
What are the key properties of 2-(14-cyclobutyltetradec-13-ynylsulfanyl)ethanol?
2-(14-cyclobutyltetradec-13-ynylsulfanyl)ethanol has a molecular weight of 324.57 g/mol, XLogP of 5.81, 14 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(14-cyclobutyltetradec-13-ynylsulfanyl)ethanol is sourced from PubChem (CID 170689093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).