3-[2-(1-adamantyl)ethylsulfanyl]propan-1-ol

C15H26OS — CID 66113859

IUPAC3-[2-(1-adamantyl)ethylsulfanyl]propan-1-ol
SMILESOCCCSCCC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C15H26OS/c16-3-1-4-17-5-2-15-9-12-6-13(10-15)8-14(7-12)11-15/h12-14,16H,1-11H2
InChIKeyWYNYSMJHRKCKLM-UHFFFAOYSA-N
MW254.44 g/mol
LogP3.71
Rot. Bonds6

About 3-[2-(1-adamantyl)ethylsulfanyl]propan-1-ol

3-[2-(1-adamantyl)ethylsulfanyl]propan-1-ol (PubChem CID 66113859) has the molecular formula C15H26OS and a molecular weight of 254.44 g/mol. Its IUPAC name is 3-[2-(1-adamantyl)ethylsulfanyl]propan-1-ol.

Molecular Properties

Compound Name3-[2-(1-adamantyl)ethylsulfanyl]propan-1-ol
PubChem CID66113859
Molecular FormulaC15H26OS
Molecular Weight254.44 g/mol
Exact Mass254.17
IUPAC Name3-[2-(1-adamantyl)ethylsulfanyl]propan-1-ol
SMILESOCCCSCCC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C15H26OS/c16-3-1-4-17-5-2-15-9-12-6-13(10-15)8-14(7-12)11-15/h12-14,16H,1-11H2
InChIKeyWYNYSMJHRKCKLM-UHFFFAOYSA-N
XLogP3.71
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.44
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(1-adamantyl)ethylsulfanyl]propan-1-ol?
The IUPAC name of 3-[2-(1-adamantyl)ethylsulfanyl]propan-1-ol (CID 66113859) is 3-[2-(1-adamantyl)ethylsulfanyl]propan-1-ol.
What is the SMILES notation for 3-[2-(1-adamantyl)ethylsulfanyl]propan-1-ol?
The canonical SMILES for 3-[2-(1-adamantyl)ethylsulfanyl]propan-1-ol is OCCCSCCC12CC3CC(CC(C3)C1)C2.
What is the InChIKey of 3-[2-(1-adamantyl)ethylsulfanyl]propan-1-ol?
The InChIKey is WYNYSMJHRKCKLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H26OS/c16-3-1-4-17-5-2-15-9-12-6-13(10-15)8-14(7-12)11-15/h12-14,16H,1-11H2.
What are the key properties of 3-[2-(1-adamantyl)ethylsulfanyl]propan-1-ol?
3-[2-(1-adamantyl)ethylsulfanyl]propan-1-ol has a molecular weight of 254.44 g/mol, XLogP of 3.71, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(1-adamantyl)ethylsulfanyl]propan-1-ol is sourced from PubChem (CID 66113859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).