1-[1-(4,4,4-trifluorobutyl)piperidin-4-yl]propane-2-thiol

C12H22F3NS — CID 167203478

IUPAC1-[1-(4,4,4-trifluorobutyl)piperidin-4-yl]propane-2-thiol
SMILESCC(S)CC1CCN(CCCC(F)(F)F)CC1
InChIInChI=1S/C12H22F3NS/c1-10(17)9-11-3-7-16(8-4-11)6-2-5-12(13,14)15/h10-11,17H,2-9H2,1H3
InChIKeyWXIRAKGGHGZLJR-UHFFFAOYSA-N
MW269.38 g/mol
LogP3.75
Rot. Bonds5

About 1-[1-(4,4,4-trifluorobutyl)piperidin-4-yl]propane-2-thiol

1-[1-(4,4,4-trifluorobutyl)piperidin-4-yl]propane-2-thiol (PubChem CID 167203478) has the molecular formula C12H22F3NS and a molecular weight of 269.38 g/mol. Its IUPAC name is 1-[1-(4,4,4-trifluorobutyl)piperidin-4-yl]propane-2-thiol.

Molecular Properties

Compound Name1-[1-(4,4,4-trifluorobutyl)piperidin-4-yl]propane-2-thiol
PubChem CID167203478
Molecular FormulaC12H22F3NS
Molecular Weight269.38 g/mol
Exact Mass269.14
IUPAC Name1-[1-(4,4,4-trifluorobutyl)piperidin-4-yl]propane-2-thiol
SMILESCC(S)CC1CCN(CCCC(F)(F)F)CC1
InChIInChI=1S/C12H22F3NS/c1-10(17)9-11-3-7-16(8-4-11)6-2-5-12(13,14)15/h10-11,17H,2-9H2,1H3
InChIKeyWXIRAKGGHGZLJR-UHFFFAOYSA-N
XLogP3.75
TPSA3.24 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.38
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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-(4,4,4-trifluorobutyl)piperidin-4-yl]propane-2-thiol?
The IUPAC name of 1-[1-(4,4,4-trifluorobutyl)piperidin-4-yl]propane-2-thiol (CID 167203478) is 1-[1-(4,4,4-trifluorobutyl)piperidin-4-yl]propane-2-thiol.
What is the SMILES notation for 1-[1-(4,4,4-trifluorobutyl)piperidin-4-yl]propane-2-thiol?
The canonical SMILES for 1-[1-(4,4,4-trifluorobutyl)piperidin-4-yl]propane-2-thiol is CC(S)CC1CCN(CCCC(F)(F)F)CC1.
What is the InChIKey of 1-[1-(4,4,4-trifluorobutyl)piperidin-4-yl]propane-2-thiol?
The InChIKey is WXIRAKGGHGZLJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22F3NS/c1-10(17)9-11-3-7-16(8-4-11)6-2-5-12(13,14)15/h10-11,17H,2-9H2,1H3.
What are the key properties of 1-[1-(4,4,4-trifluorobutyl)piperidin-4-yl]propane-2-thiol?
1-[1-(4,4,4-trifluorobutyl)piperidin-4-yl]propane-2-thiol has a molecular weight of 269.38 g/mol, XLogP of 3.75, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(4,4,4-trifluorobutyl)piperidin-4-yl]propane-2-thiol is sourced from PubChem (CID 167203478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).