2-(1-adamantyl)-1,1-difluoroethanethiol

C12H18F2S — CID 88534942

IUPAC2-(1-adamantyl)-1,1-difluoroethanethiol
SMILESFC(F)(S)CC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C12H18F2S/c13-12(14,15)7-11-4-8-1-9(5-11)3-10(2-8)6-11/h8-10,15H,1-7H2
InChIKeyGRWKQCXCCHACDS-UHFFFAOYSA-N
MW232.34 g/mol
LogP4.12
Rot. Bonds2

About 2-(1-adamantyl)-1,1-difluoroethanethiol

2-(1-adamantyl)-1,1-difluoroethanethiol (PubChem CID 88534942) has the molecular formula C12H18F2S and a molecular weight of 232.34 g/mol. Its IUPAC name is 2-(1-adamantyl)-1,1-difluoroethanethiol.

Molecular Properties

Compound Name2-(1-adamantyl)-1,1-difluoroethanethiol
PubChem CID88534942
Molecular FormulaC12H18F2S
Molecular Weight232.34 g/mol
Exact Mass232.11
IUPAC Name2-(1-adamantyl)-1,1-difluoroethanethiol
SMILESFC(F)(S)CC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C12H18F2S/c13-12(14,15)7-11-4-8-1-9(5-11)3-10(2-8)6-11/h8-10,15H,1-7H2
InChIKeyGRWKQCXCCHACDS-UHFFFAOYSA-N
XLogP4.12
TPSA0.00 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.34
LogP ≤ 54.12
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 2-(1-adamantyl)-1,1-difluoroethanethiol?
The IUPAC name of 2-(1-adamantyl)-1,1-difluoroethanethiol (CID 88534942) is 2-(1-adamantyl)-1,1-difluoroethanethiol.
What is the SMILES notation for 2-(1-adamantyl)-1,1-difluoroethanethiol?
The canonical SMILES for 2-(1-adamantyl)-1,1-difluoroethanethiol is FC(F)(S)CC12CC3CC(CC(C3)C1)C2.
What is the InChIKey of 2-(1-adamantyl)-1,1-difluoroethanethiol?
The InChIKey is GRWKQCXCCHACDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18F2S/c13-12(14,15)7-11-4-8-1-9(5-11)3-10(2-8)6-11/h8-10,15H,1-7H2.
What are the key properties of 2-(1-adamantyl)-1,1-difluoroethanethiol?
2-(1-adamantyl)-1,1-difluoroethanethiol has a molecular weight of 232.34 g/mol, XLogP of 4.12, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-adamantyl)-1,1-difluoroethanethiol is sourced from PubChem (CID 88534942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).