1-(1-adamantyl)-2-fluoropropane-2-thiol

C13H21FS — CID 139293225

IUPAC1-(1-adamantyl)-2-fluoropropane-2-thiol
SMILESCC(F)(S)CC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C13H21FS/c1-12(14,15)8-13-5-9-2-10(6-13)4-11(3-9)7-13/h9-11,15H,2-8H2,1H3
InChIKeyHZAJKBKTYBKGEA-UHFFFAOYSA-N
MW228.38 g/mol
LogP4.21
Rot. Bonds2

About 1-(1-adamantyl)-2-fluoropropane-2-thiol

1-(1-adamantyl)-2-fluoropropane-2-thiol (PubChem CID 139293225) has the molecular formula C13H21FS and a molecular weight of 228.38 g/mol. Its IUPAC name is 1-(1-adamantyl)-2-fluoropropane-2-thiol.

Molecular Properties

Compound Name1-(1-adamantyl)-2-fluoropropane-2-thiol
PubChem CID139293225
Molecular FormulaC13H21FS
Molecular Weight228.38 g/mol
Exact Mass228.13
IUPAC Name1-(1-adamantyl)-2-fluoropropane-2-thiol
SMILESCC(F)(S)CC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C13H21FS/c1-12(14,15)8-13-5-9-2-10(6-13)4-11(3-9)7-13/h9-11,15H,2-8H2,1H3
InChIKeyHZAJKBKTYBKGEA-UHFFFAOYSA-N
XLogP4.21
TPSA0.00 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.38
LogP ≤ 54.21
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 1-(1-adamantyl)-2-fluoropropane-2-thiol?
The IUPAC name of 1-(1-adamantyl)-2-fluoropropane-2-thiol (CID 139293225) is 1-(1-adamantyl)-2-fluoropropane-2-thiol.
What is the SMILES notation for 1-(1-adamantyl)-2-fluoropropane-2-thiol?
The canonical SMILES for 1-(1-adamantyl)-2-fluoropropane-2-thiol is CC(F)(S)CC12CC3CC(CC(C3)C1)C2.
What is the InChIKey of 1-(1-adamantyl)-2-fluoropropane-2-thiol?
The InChIKey is HZAJKBKTYBKGEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21FS/c1-12(14,15)8-13-5-9-2-10(6-13)4-11(3-9)7-13/h9-11,15H,2-8H2,1H3.
What are the key properties of 1-(1-adamantyl)-2-fluoropropane-2-thiol?
1-(1-adamantyl)-2-fluoropropane-2-thiol has a molecular weight of 228.38 g/mol, XLogP of 4.21, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-adamantyl)-2-fluoropropane-2-thiol is sourced from PubChem (CID 139293225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).