3-(1-adamantyl)-1,1-difluoropentane-1-thiol

C15H24F2S — CID 162574614

IUPAC3-(1-adamantyl)-1,1-difluoropentane-1-thiol
SMILESCCC(CC(F)(F)S)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C15H24F2S/c1-2-13(9-15(16,17)18)14-6-10-3-11(7-14)5-12(4-10)8-14/h10-13,18H,2-9H2,1H3
InChIKeyCAHLOZSGWHAABG-UHFFFAOYSA-N
MW274.42 g/mol
LogP5.14
Rot. Bonds4

About 3-(1-adamantyl)-1,1-difluoropentane-1-thiol

3-(1-adamantyl)-1,1-difluoropentane-1-thiol (PubChem CID 162574614) has the molecular formula C15H24F2S and a molecular weight of 274.42 g/mol. Its IUPAC name is 3-(1-adamantyl)-1,1-difluoropentane-1-thiol.

Molecular Properties

Compound Name3-(1-adamantyl)-1,1-difluoropentane-1-thiol
PubChem CID162574614
Molecular FormulaC15H24F2S
Molecular Weight274.42 g/mol
Exact Mass274.16
IUPAC Name3-(1-adamantyl)-1,1-difluoropentane-1-thiol
SMILESCCC(CC(F)(F)S)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C15H24F2S/c1-2-13(9-15(16,17)18)14-6-10-3-11(7-14)5-12(4-10)8-14/h10-13,18H,2-9H2,1H3
InChIKeyCAHLOZSGWHAABG-UHFFFAOYSA-N
XLogP5.14
TPSA0.00 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500274.42
LogP ≤ 55.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(1-adamantyl)-1,1-difluoropentane-1-thiol?
The IUPAC name of 3-(1-adamantyl)-1,1-difluoropentane-1-thiol (CID 162574614) is 3-(1-adamantyl)-1,1-difluoropentane-1-thiol.
What is the SMILES notation for 3-(1-adamantyl)-1,1-difluoropentane-1-thiol?
The canonical SMILES for 3-(1-adamantyl)-1,1-difluoropentane-1-thiol is CCC(CC(F)(F)S)C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of 3-(1-adamantyl)-1,1-difluoropentane-1-thiol?
The InChIKey is CAHLOZSGWHAABG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24F2S/c1-2-13(9-15(16,17)18)14-6-10-3-11(7-14)5-12(4-10)8-14/h10-13,18H,2-9H2,1H3.
What are the key properties of 3-(1-adamantyl)-1,1-difluoropentane-1-thiol?
3-(1-adamantyl)-1,1-difluoropentane-1-thiol has a molecular weight of 274.42 g/mol, XLogP of 5.14, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-adamantyl)-1,1-difluoropentane-1-thiol is sourced from PubChem (CID 162574614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).